Publications

Submitted

    1. H. Bhatia, J. Guo, C. N. Savory, M. Rush, D. I. James, A. Dey, C. Chen, D.-K. Bučar, T. M. Clarke, D. O. Scanlon, R. G. Palgrave and B. C. Schroeder, Exploring Bismuth coordination complexes as visible light absorbers: Synthesis, characterization and photophysical properties, ?, Submitted (2023)
    1. Y.-S. Choi, Y. Lee, H. Ann, J. Jeong, K. Y. Chung, D. O. Scanlon, and J.-C. Lee, Exploring Dopant-Enhanced Ionic Conductivity of AB-Doped CXDYXZ Solid Electrolytes: Integrating Synchrotron Rietveld Analysis, DFT, and ANN-Based Molecular Dynamics Approaches, ?, Submitted (2023)
    1. S. Hachmioune, A. M. Ganose, M. B. Sullivan, and D. O. Scanlon, Exploring the Thermoelectric Potential of ABX: Electronic Band Structure, Transport Properties and Defect Study, ?, Submitted (2023)
    1. B. Zhu, S. K. Kavanagh and D. O. Scanlon, Easyunfold: A Python Package for Unfolding Electronic Band Structures, Journal of Open Source Software, Submitted (2023) JOSS Review Process
    1. J. Willis, R. Claes, Q. Zhou, M. Giantomassi, G.-M; Riganese, G. Hautier, and D. O. Scanlon, Limits to Hole Mobility and Doping in AB, ?, Submitted (2023)ChemRxiv
    1. J. Zhang, Z. Yang, S. Kuang, J. Willis, T.-L. Lee, P. Mazzolini, O. Bierwagen, D. Chen, H. Qi, D. O. Scanlon, and K. H. L. Zhang, The electronic structure and surface band bending of A doped BXCY by hard X-ray photoemission spectra and ab initio calculation, ?, Submitted (2023)
    1. D. Han, B. Zhu, Z. Cai, K. B. Spooner, S. S. Rudel, W. Shnick, T. Bein, D. O. Scanlon, and H. Ebert, Discovery of multi-anion antiperovskites as promising thermoelectric materials by computational screening, ?, Submitted (2023)
    1. J. E. N. Swallow, C. N. Savory, P. A. E. Murgatroyd, L. A. H. Jones, M. Smiles, T. J. Featherstone, H. Shiel, N. Fleck, T. Hobson, O. Hutter, M. Birkett, V. R. Dhanak, C. Robertson, P. Kumar Thakur, T.-L. Lee, A. Regoutz, D. O. Scanlon and T. D. Veal, The Role of Sb 5s2 Lone Pairs on the Electronic Structure of Sb-Chalcogenides (Sb2O3, Sb2S3, Sb2Se3, Sb2Te3), ?, Submitted (2023)
    1. L. A. H. Jones, W Rahim, J. E. N. Swallow, N. Fleck, A. Regoutz, P. T. Thakur, T.-L. Lee, D. O. Scanlon, T. D. Veal and V. R. Dhanak, Electronic Structure and Band Alignment of AB2 and AC2, ?, Submitted (2023)
    1. K. B. Spooner, M. Einhorn, D. W. Davies, and D. O. Scanlon, ThermoParser: Streamlined Analysis of Thermoelectric Properties, ??, Submitted (2023)
    1. T. J. Featherstone, J. Willis, J. E. N. Swallow, B. A. D. Williamson, L. A. H. Jones, P. K. Thakur, T.-Li. Lee, G. W. Watson, A. Regoutz, T. Koida, D. O. Scanlon, and T. D. Veal, Resonant XX Doping for High-Mobility In2O3-Based Conductors with Enhanced Near-Infrared Transparency, ?, Submitted (2023)

2023

    1. S Liga, S. R. Kavanagh, A. Walsh, D. O. Scanlon, and G. Konstantatos, Mixed titanium/tin vacancy-ordered double perovskites (Cs2Ti1-xSnxX6; X = I, Br), Journal of Physical Chemistry C, Accepted (2023)ChemRxiv
    1. J. Willis, K. B. Spooner and D. O. Scanlon, On the Possibility of p-type Doping in Barium Stannate, Applied Physics Letters, Accepted (2023) ChemRxiv
    1. X. Wang, S. R. Kavanagh, D. O. Scanlon, and A. Walsh, Four-electron Negative-U Vacancy Defects in AXBY, Physical Review B, Accepted (2023) arXiv
    1. Y. Kumagai, S. R. Kavanagh, I. Suzuki, T. Omata, A. Walsh, D. O. Scanlon and H. Morito, Alkali Mono-Pnictides: : A New Class of Photovoltaic Materials by Element Mutation, PRX Energy, Accepted (2023)
    1. Z. Liu, M. A. Haque, C. N. Savory, T. Liu, S. Matsuishi, O. Fenwick, D. O. Scanlon, M. A. Zwijnenburg, D. Beran, and B. C. Schroeder, Controlling the thermoelectric properties of organo-metallic
      coordination polymers through backbone geometry, Faraday Discussions, Accepted (2023) doi: 10.1039/D3FD00139C
    1. B. F. Grosso, D. W. Davies, B. Zhu, A. Walsh, and D. O. Scanlon, Accessible Chemical Space for Metal Nitride Perovskites, Chemical Science, 14 9175 (2023) doi: 10.1039/D3SC02171H
    1. D. Li, H. Wang, K, Ki, B. Zhu, K. Jiang, D. Backes, L. S. I. Veiga. J. Shi, P. Roy, M. Xiao, A. Chen, Q. Jia, T.-L. Lee, S. S. Dhesi, D. O. Scanlon, J. L. MacManus-Driscoll, P. A. van Aken, K. H. L. Zhang and W. Li, , Emergent and Robust Ferromagnetic-Insulating State in Highly Strained Ferroelastic LaCoO3 Thin Films, Nature Communications, 14 3638 (2023) doi: 10.1038/s41467-023-39369-6
    1. Y.-S. Choi. H.-M. Lee, J.-Y. Moon, D. O. Scanlon and J.-C. Lee, Achieving high capacity retention for SnS2 anodes via the solvent-driven reversible conversion-alloying reactions, Energy Storage Materials, 61 102867 (2023)doi: 10.1016/j.ensm.2023.102867
    1. P. A. Hyde, J. Cen, S. J. Cassidy, N. H. Rees, P. Holdship, R. I. Smith, B. Zhu, D. O. Scanlon and S. J. Clarke, Lithium Intercalation into the Excitonic Insulator Candidate Ta2NiSe5, Inorganic Chemistry, 62 12027 (2023)doi: 10.1021/acs.inorgchem.3c01510
    1. R. Lee, R. Quesada-Cabrera, J. Willis, A. Iqbal, I. P. Parkin, D. O. Scanlon and R. G. Palgrave, Phase quantification of heterogeneous surfaces using DFT-fitted valence band photoemission spectra, ACS Advanced Materials & Interfaces, Accepted (2022)doi: 10.1021/acsami.3c06638
    1. A. T. Nicolson, S. R. Kavanagh, C. N. Savory, G. W. Watson and D. O. Scanlon, Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites, Journal of Materials Chemistry A, 11 14833 (2023) doi: 10.1039/D3TA02429F
    1. A. G. Squires and D. O. Scanlon, Understanding the limits to Short-range order Suppression in Many-Component Disordered Rock Salt Lithium-ion Cathode Materials, Journal of Materials Chemistry A, 11 13765 (2023) doi: 10.1039/D3TA02088F
    1. K. Brlec, and C. N. Savory, and D. O. Scanlon, Understanding the Electronic Structure of Y2Ti2O5S2 for Green Hydrogen Production: A Hybrid-DFT and GW Study, Journal of Materials Chemistry A, 11 16776 (2023) doi: 10.1039/D3TA02801A
    1. L. Herring Rodriguez, K. B. Spooner, M. Einhorn, and D. O. Scanlon, Sr2Sb2O7: a novel earth abundant oxide thermoelectric, Journal of Materials Chemistry C, 11 9124 (2023) doi: 10.1039/D3TC01003A
    1. J. Cen, B. Zhu, and D. O. Scanlon, Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction, Journal of Physics: Energy, 5 035005 (2023) doi: 10.1088/2515-7655/acdd9c
    1. A. T. J. Nicolson, J. Breternitz, S. R. Kavanagh, Y. Tomm, K. Morita, A. G. Squires, M. Toval, A. Walsh, S. Schorr, and D. O. Scanlon, Interplay of static and dynamic disorder tunes the band gap of mixed-metal chalcohalide Sn2SbS2I3, Journal of the American Chemical Society, 145 12509 (2023) doi: 10.1021/jacs.2c13336
    1. C. H. Don, T. P. Shalvey, M. J. Smiles, L. Thomas, L. J. Philips, T. D. C. Hobson, H. Finch, L. A. H. Jones, J. E. N. Swallow, N. Fleck, C. Markwell, P. K. Thakur, T.-L. Lee, D. Biswas, L. Bowen, B. A. D. Williamson, D. O. Scanlon, V. R. Dhanak, K. Durose, T. D. Veal and J. D. Major, Multi-Phase Sputtered TiO2-Induced Current-Voltage Distortion
      in Sb2Se3 Solar Cells, ACS Applied Materials & Interfaces, 10 2300238 (2023) doi: 10.1002/admi.202300238
    1. J. Cen, B. Zhu, S. R. Kavanagh, A. G. Squires, and D. O. Scanlon, Cation Disorder Dominates the Defect Chemistry of High-Voltage LiMn1.5Ni0.5O4 (LMNO) Spinel Cathodes, Journal of Materials Chemistry A, 11 13353 (2023) doi: 10.1039/D3TA00532A
    1. D. Broberg, K. Bystrom, S. Srivastava, D. Dahliah, N. Adamski, B. A. D. Willamson, A. Rowberg, L. Weston, M. Turiansky, D. O. Scanlon, C. G. Van de Walle, S. Dwaraknath, J. B. Varley, K. Persson, M. Asta and G. Hautier, High-throughput Calculations of Charged Point Defect Properties with Semi-Local Density Functional Theory – Performance Benchmarks for Materials Screening Applications, npj Computational Materials, 9 72 (2023) doi: 10.1038/s41524-023-01015-6
    1. Y. Xu, M. Titirici, J. Chen, F. Cora, P. L. Cullen, J. S. Edge, K. Fan, L. Fan, J. Feng, T. Hosaka, J. Hu, W. Huang, T. I. Hyde, S. Imtiaz, F. Kang, T. Kennedy, E. J. Kim, S. Komaba, L. Lander, P. N. Le Phal, P. Liu, B. Lu, F. Meng, D. Mitlin, L. Monconduit, R. G. Palgrave, L. Qin, K. M. Ryan, G. Sankar, D. O. Scanlon, T. Shi, L. Stevano, H. R. Tinker, C. Wang, H. Wang, H, Wang, Y. Wu. D. Zhai, Q. Zhang, M. Zhou and J. Zou, 2023 Roadmap for Potassium-Ion Batteries, Journal of Physics: Energy, 5 021502 (2023) doi: 10.1088/2515-7655/acbf76
    1. A. G. Squires, D. O. Scanlon, and B. J. Morgan, py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations, Journal of Open Source Software, 8 4962 (2023) doi: 10.21105/joss.04962
    1. I. Mosquera-Lois, S. R. Kavanagh, A. Walsh, and D. O. Scanlon, Identifying the Ground State Structures of Point Defects in Solids, npj Computational Materials, 9 25 (2023) doi: 10.1038/s41524-023-00973-1
    1. Y.-S. Choi, S. Rodrigues Costa, N. Tapia Ruiz, and D. O. Scanlon, Intrinsic defects and their role in the phase transition of Na-ion anode Na2Ti3O7, ACS Applied Energy Materials, 6 484 (2023) doi: 10.1021/acsaem.2c03466

2022

    1. I. Mosquera-Lois, S. R. Kavanagh, A. Walsh, and D. O. Scanlon, ShakeNBreak: Navigating the defect configurational landscape, Journal of Open Source Software, 7 4817 (2022) doi: 10.21105/joss.04817
    1. S. Zhang, H. Xiao, B. Yang, Z. Liu, X Zu, D. O. Scanlon, X. Wu, Q. Kong, B. Huang and L. Qiao, Emergent phenomena driven by ferroelectric polarization discontinuity in perovskite superlattice, Applied Physics Letters, 121 221601 (2022) doi: 10.1063/5.0098699
    1. S. R. Kavanagh, C. N. Savory, S. M. Liga, G. Konstantatos, A. Walsh, and D. O. Scanlon, Strongly-bound Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs2TiX6), Journal of Physical Chemistry Letters, 13 10965 (2022) doi: 10.1021/acs.jpclett.2c02436
    1. L. A. H. Jones, Z. Xing, J. E. N. Swallow, H. Shiel, T. J. Featherstone, M. J. Smiles, N. Fleck, A. Regoutz, P. T. Thakur, T.-L. Lee, L. Hardwick, D. O. Scanlon, A. Regoutz, T. D. Veal and V. R. DHanak, Electronic Structure and Band Alignment of Bulk Molybdenum Dichalcogenides (MoS2, MoSe2, and MoTe2) Journal of Physical Chemistry C, Accepted (2022) doi: 10.1021/acs.jpcc.2c05100
    1. A. J. Jackson, B. J. Parrett, J. Willis, A. M. Ganose, W. W. W. Leung, Y. Liu, B. A. D. Williamson, T. Kim, M. Hoesch, L. Veiga, R. Kalra, J. Neu, C. A. Schmuttenmaer, T.-L. Lee, A. Regoutz, T. D. Veal, R. G,. Palgrave, R. Perry, and D. O. Scanlon, Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6, ACS Energy Letters, 7 3807 (2022) doi: 10.1021/acsenergylett.2c01961
    1. J. Zhang, J. Willis, Z. Yang, Z. Sheng, L.-S. Wang, T.-L. Lee, L. Chen, D. O. Scanlon and K. H. L. Zhang, Direct Determination of Bandgap Renormalization in Degenerately Doped Ultra-Wide Bandgap Β-Ga2O3 Semiconductor, Physical Review B, 106 205305 (2022) doi: 10.1103/PhysRevB.106.205305
    1. R. Agbenyeke, J. W. Andreasen, N. Bengaddou, J. W. Bowers, J. Breternitz, M. Bar, M. Dimitrievska, D. J. Fermin, A. Ganose, C. Hawkins, R. Jaramillo, S. R. Kavanagh, R. Kondrotas, J. D. Major, S. Mandata, A. Nicolson, C. P. Bjorkman, C. Savory, D. O. Scanlon, S. Schorr, J. J. S. Scragg, A. Sheppard, B. Shin, S. Siebentritt, M. Smiles, M. Sood, K. V. Sophia, N. Spalatu, J. Tiang, A. Walsh, T. P. Weiss, R. Woods-Robinson, and H. A. Yetkin, Materials design and bonding: general discussion, Faraday Discussions, 239 375 (2022) doi: 10.1039/D2FD90058K
    1. J. W. Andreasen, E. Arca, J. W. Bowers, M. Bar, J. Breternitz, P. J. Dale, M. Dimitrievska, D. J. Fermin, A. Ganose, C. J. Hages, T. Hobson, R. Jaramillo, S. R. Kavanagh, P. Kayastha, R. Kondrotas, J. Lee, J. D. Major, S. Mandata, D. B. Mitzi, D. O. Scanlon, S. Schorr, J. J. S. Scragg, B. Shin, S. Siebentritt, M. Smiles, M. Sood, K. V. Sophia, N. Spalatu, M. Sutton, T. Unold, M. Valdes, A. Walsh, M. Wang, X. Wang, T. P. Weiss, Y. W. Woo, R. Woods-Robinson, and D. Tiwari, Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion , Faraday Discussions, 239 287 (2022) doi: 10.1039/D2FD90057B
    1. J. W. Andreasen, J. W. Bowers, J. Breternitz, P. J. Dale, M. Dimitrievska, D. J. Fermin, A. M. Ganose, G. Gurieva, C. J. Hages, C. Hawkins, T. Hobson, R. Jaramillo, S. R. Kavanagh, J. D. Major, S. Mandata, D. B. Mitzi, M. C. Naylor, C. P. Bjorkman, D. O. Scanlon, S. Schorr, J. J. S. Scragg, B. Shin, S. Siebentritt, M. Sood, K. V. Sophia, N. Spalatu, M. Sutton, D. Tiwari, T. Unold, M. Valdes, M. Wang, T. P. Weiss, and R. Woods-Robinson, Indium-free CIGS analogues: general discussion, Faraday Discussions, 239 85 (2022) doi: 10.1039/D2FD90055F
    1. Y.-T. Huang, S. R. Kavanagh, M. Righetto, M. Rusu, I. Levine, T. Unold, S. J. Zelewski, A. J. Sneyd, K. Zhang, L. Dai, A. J. Britton, J. Ye, J. Julin, M. P. Napari, Z. Zhang, J. Xiao, M. Laitinen, L. Torrents-Murciano, S. D. Stranks, A. Rao, L. M. Herz, D. O. Scanlon, A. Walsh and R. L. Z. Hoye, Strong Absorption and Ultrafast Localisation in NaBiS2 Nanocrystals with Microsecond Charge-Carrier Lifetimes, Nature Communications, 13, 4962 (2022) doi: 10.1038/s41467-022-32669-3
    1. T. Antonelli, W. Rahim, M. D. Watson, A. Rajan, O. J. Clark, A. Danilenko, K. Underwood, I. Markovic, E. Abarca-Moraels, S. R. Kavanagh, P. Le Fevre, F. Bertran, K. Rossnagel, D. O. Scanlon, and P. D. C. King, Orbital-selective Band Hybridisation at the Charge Density Wave Transition in Monolayer TiTe2, npj Quantum Materials, 7, 98 (2022) doi: 10.1038/s41535-022-00508-9
    1. A. M. Ganose,D. O. Scanlon, A. Walsh and R. L. Z. Hoye, The Defect Challenge for Wide-Bandgap Semiconductors, Nature Communications, 13, 4715 (2022) doi: 10.1038/s41467-022-32131-4
    1. T. D. C. Hobson, H. Shiel, C. N. Savory, J. E. N. Swallow, L. A. H. Jones, T. J. Featherstone, M. J. Smiles, P. K. Thakue, T.-L. Lee, B. Das, C. Leighton, G. Zoppi, V. R. Dhanak, D. O. Scanlon, K. Durose, J. D. Major and T. D. Veal, P-type conductivity in Sn-doped Sb2Se3, Journal of Physics: Energy, 4, 045006 (2022) doi: 10.1088/2515-7655/ac91a6
    1. K. Brlec, K. B. Spooner, J. M. Skelton, and D. O. Scanlon, Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications, Journal of Materials Chemistry A, 10, 16813 (2022) doi: 10.1039/D2TA04160J
    1. J.-H. An, Y.-H. Kim, E.-J. Song, S.-Y. Kim, X. Li, J.-H. Park, K. Y. Jung, Y.-S. Choi, D. O. Scanlon, H. Ahn, J.-C. Lee, Enabling 100C Fast-Charging Bulk Bi Anodes for Na-Ion Batteries, Advanced Materials, 34, 2201446 (2022) doi: 10.1002/adma.202201446
    1. J. Willis, I. Bravic, R. R. Schnepf, K. N. Heinselman, B. Monserrat, T. Unold, A. Zakutayev, D. O. Scanlon, and A. Crovetto, Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films, Chemical Science, 13, 5872 (2022) doi: 10.1039/D2SC01538B
    1. S. F. Linnell, E. J. Kim, Y.-S. Choi, M. Hirsbrunner, S. Imada, A. Pramanik, A. F. Cuesta, D. Miller, E. Fusco, B. E. Bode, J. T. S. Irvine, L. C. Duda, D. O. Scanlon and A. R. Armstrong, Enhanced Oxygen Redox Reversibility and Capacity Retention of Titanium Substituted Na2Mn3O7 in Sodium-Ion Batteries , Journal of Materials Chemistry A, 10, 9941 (2022) doi: 10.1039/D2TA01485H
    1. D. Li, B. Zhu, D. Backes, L. S. I. Veiga, T.-L. Lee, H. Wang, Q. He, P. Roy, J. Zhang, J. Shi, A. Chen, Q. Jia, S. Dhesi, D. O. Scanlon, K. H. L. Zhang and W. Li, Manipulating the Metal-to-Insulator Transition and Magnetic Properties in Manganite Thin Films via Epitaxial Strain, Physical Review B, 105, 165426 (2022) doi: 10.1103/PhysRevB.105.165426
    1. S. Verma, M. Rivera, D. O. Scanlon and A. Walsh, Machine learned calibrations to high-throughput molecular excited state calculations, Journal of Chemical Physics, 156, 134116 (2022) doi: 10.1063/5.0084535
    1. S. R. Kavanagh, D. O. Scanlon, A. Walsh and C. Freysoldt, Impact of metastable defect structures on carrier recombination in semiconductors, Faraday Discussions, 239 339 (2022) doi: 10.1039/D2FD00043A
    1. A. G. Squires, D. W. Davies, S. Kim, D. O. Scanlon, A. Walsh, B. J. Morgan, Low Electronic Conductivity of Li7La3Zr2O12 Solid-State Battery Electrolytes from First Principles, Physical Review Materials, 6, 085401 (2022) doi: 10.1103/PhysRevMaterials.6.085401
    1. J. Zhang, J. Willis, Z. Yang, X. Xu, L.-S. Wang, T.-L. Lee, L. Chen, D. O. Scanlon, and K. H. L. Zhang, Deep-ultraviolet transparent conductive oxide thin films realized through degenerately doped wide bandgap Ga2O3, Cell Reports: Physical Science, 3, 100801 (2022) doi: 10.1016/j.xcrp.2022.100801
    1. G. J. Limburn, D. W. Davies, N. Langridge, Z. Malik, B. A. D. Williamson, D. O. Scanlon, and G. Hyett , Investigation of factors affecting the stability of compounds formed by isovalent substitution in layered coinage metal chalcogenides leading to identification of Ba3Sc2O5Cu2Se2, Ba3Y2O5Cu2S, Ba3Sc2O5Ag2Se2, and Ba3In2O5Ag2Se2 Journal of Materials Chemistry C, 10, 3784 (2022) doi: 10.1039/D1TC05051F
    1. J. Shi, E. Rubinstein, W. Li, T.-L. Lee, J. L. MacManus-Driscoll, D. O. Scanlon and K. H. L. Zhang, Modulation of the Bi3+ 6s2 lone pair state in perovskites for high-mobility p-type oxide semiconductors, Advanced Science, 9, 2104141 (2022) doi: 10.1002/advs.202104141
    1. Y. Wang, S. R. Kavanagh, I. Burgués-Ceballos, A. Walsh, D. O. Scanlon, and G. Konstantatos, Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells, Nature Photonics, 16, 235 (2022) doi: 10.1038/s41566-021-00950-4
    1. C. Soares, B. Silvan, Y.-S. Choi, V. Celorrio, G. Cibin, D. O. Scanlon and N. Tapia-Ruiz, Na2.4Al0.4Mn2.6O7 anionic redox cathode material for sodium ion batteries- a combined experimental and theoretical approach to elucidate its charge storage mechanism, Journal of Materials Chemistry A, 10, 7341 (2022) doi: 10.1039/D1TA05137G
    1. K. Brlec, S. R. Kavanagh, C. N. Savory, and D. O. Scanlon, Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights, ACS Applied Energy Materials, 5, 1992 (2022) doi: 10.1021/acsaem.1c03534
    1. B. Zhu and D. O. Scanlon, Predicting stable lithium iron oxysulphides for battery cathodes, ACS Applied Energy Materials, 5, 575 (2022) doi: 10.1021/acsaem.1c03094
    1. M. Fukumoto, Y. Hirose, B. A. D. Williamson, S. Nakao, K. Kimura, K. Hayashi, Y. Sugisawa, D. Sekiba, D. O. Scanlon and T. Hasegawa, Ligand field-induced exotic electronic state of a transition metal dopant for an infrared transparent conductive oxide: W-doped SnO2, Advanced Functional Materials, 32, 2110832 (2022) doi: 10.1002/adfm.202110832

2021

    1. B Zhu, Z. Lu, C. J. Pickard, and D. O. Scanlon, Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching, APL Materials, 9, 121111 (2021) doi: 10.1063/5.0076220
    1. C. J. Krajewska, S. R. Kavanagh, L. Zhang, D. Kubicki, K. Dey, K, Galkowski, C. Grey, S. D. Stranks, A. Walsh, D. O. Scanlon, and R. G. Palgrave, Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-Valent Sn(II)/Sn(IV) Doping, Chemical Science, 12, 14686 (2021) doi: 10.1039/D1SC03775G
      • Featured on the front cover of Chemical Science
    1. J. Willis and D. O. Scanlon, Latest directions in p-type transparent conductor design, Journal of Materials Chemistry C, 9, 11995 (2021) doi: 10.1039/D1TC02547C
    1. K. B. Spooner, A. M. Ganose, W. W. W. Leung, J. Buckeridge, B. A. D. Williamson, R. G. Palgrave, and D. O. Scanlon, BaBi2O6 a Promising n-Type Thermoelectric Oxide with the PbSb2O6 Crystal Structure, Chemistry of Materials, 33, 7441 (2021) doi: 10.1021/acs.chemmater.1c02164
    1. W. Rahim, J. M. Skelton, and D. O. Scanlon, Ca4Sb2O and Ca4Bi2O: Two promising mixed anion thermoelectrics , Journal of Materials Chemistry A, 9, 20417 (2021) doi: 10.1039/D1TA03649A
    1. S. R. Kavanagh, C. N. Savory, D. O. Scanlon and A. Walsh, Hidden Spontaneous Polarisation in the Chalcohalide Photovoltaic Sn2Sb2S2I3, Materials Horizons, 8, 2709 (2021) doi: 10.1039/D1MH00764E
      • Featured on the front cover of Materials Horizons
    1. B. A. Tapin, B. Zhu, P. Cottingham, M. Mecklenburg, D. O. Scanlon, and R. L. Brutchey, On the Crystal Structure of Colloidally Prepared Metastable Ag2Se Nanocrystals, Nano Letters, 21, 5881 doi: 10.1021/acs.nanolett.1c02045
    1. K. Brlec, D. W. Davies, and D. O. Scanlon, Surfaxe: Systematic surface calculations, Journal of Open Source Software, 6, 3171 (2021) doi: 10.21105/joss.03171
      • Software downloadable from SURFAXE
    1. N. H. Bashian, M. Zuba, A. Irshad, S. M. Becwar, J. Vinckeviciute, W. Rahim, K. J. Griffith, E. T. McClure, J. K. Papp, B. D. McCloskey, D. O. Scanlon, B. D. Chmelka, A. Van der Ven, S. R. Narayan, L. F. J. Piper and B. C. Melot, Electrochemical Oxidative Fluorination of an Oxide Perovskite, Chemistry of Materials, 33, 5757 (2021) doi: 10.1021/acs.chemmater.1c01594
    1. S. C. Booth, A. J. Nedoma, P. J. Baker, R. Boston, H. Bronstein, S. J. Clarke, E. J. Cussen, V. Daramalla, M. De Volder, S. E. Dutton, V. Falkowski, N. Fleck, H. Geddes, A. L. Goodwin, J. M. Griffin, A. R. Hayworth, M. A. Hayward, S. Hull, B. J. Inkson, B. J. Johnston, Z. Lu, J. L. MacManus-Driscoll, X. Martinez De Irujo Labalde, I. McClelland, K. McCombie, B. Murdock, D. Nayak, S. Park, G. E. Perez, C. J. Pickard, H. Y. Playfrod, S. Price, D. O. Scanlon, J. C. Stallard, N. Tapia-Ruiz, A. R. West, L. Wheatcraft, M. Wilson, L. Zhang, X. Zhi, B. Zhu and S. A. Corr, Perspectives for Next Generation Lithium-ion Battery Cathode Materials, APL Materials, 9, 109201 (2021) doi: 10.1063/5.0051092
    1. N. Tapia-Ruiz, A. R. Armstrong, H. Alptekin, M. A. Amores, H. Au, R. Boston, W. R Brant, J. M. Brittain, Y. Chen, M. Chhowalla, Y.-S. Choi, S. A. Corr,S. I. R. Costa, M. Crespo Ribadeneyra, E. J. Cussen, W. I. F. David, A. V. Desai, S. A. M. Dickson, E. I. Eweka, J. D. Forero-Saboya, C. P. Grey, J. M. Griffin, P. Gross, X. Hua, J. T. S. Irvine, P. Johansson, M. O. Jones, M. Karlsmo, E. Kendrink, E. Kim, O. V. Kolosov, Z. Li, S.F. L. Mertens, R. Mogensen, L. Monconduit, R. E. Morris, A. J. Naylor, S. Nikman, C. A. O’Keefe, D. M. C. Ould, R. G. Palgrave, P. Poizot, A. Ponrouch, S. Renault, E. M. Reynolds, A. Rudola, R. Sayers, D. O. Scanlon, S. Sen, V. R. Seymore, B. Silvan, M. T. Sougrati, L. Stievano, G. S. Stone, C. I. Thomas, M.-M. Titirici, J. Tong, T. T. Wood, D. S. Wright, and R. Younesi, 2021 Roadmap of Sodium-Ion Batteries, Journal of Physics: Energy, 3, 031503 (2021) doi: 10.1088/2515-7655/ac01ef
    1. Z. Lu, B. Zhu, B. W. B. Shires, D. O. Scanlon and C. J. Pickard, Ab initio random structure searching for battery cathode materials, Journal of Chemical Physics, 154, 174111 (2021) doi: 10.1063/5.0049309
    1. S. R. Kavanagh, A. Walsh and D. O. Scanlon, Rapid Carrier Recombination via Cd Vacancies in CdTe, ACS Energy Letters, 6, 1392 (2021) doi: 10.1021/acsenergylett.1c00380
    1. T. D. Veal, D. O. Scanlon, and R. Kostecki and E. Arca, Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory, Journal of Physics: Energy, 3, 032001 (2021)doi: 10.1088/2515-7655/abebc9
    1. P. Hartley, K. H. L. Zhang, M. V. Hohmann, L. F. J. Piper, D. J. Morgan, R. G. Edgell, D. O. Scanlon, B. A. D. Williamson, and A. Regoutz, Experimental and theoretical study of the electronic structures of lanthanide indium perovskites LnInO3, Journal of Physical Chemistry C, 125, 6387 (2021) doi: 10.1021/acs.jpcc.0c11592
    1. S. Jaskaniec, S. R. Kavanagh, J. Coelho, S. Ryan, C. Hobbs, A. Walsh, D. O. Scanlon, and V. Nicolosi, Solvent Engineering for High Peformance SnO Nanoparticles, npj 2D Materials and Applications, 5, 27 (2021) doi: 10.1038/s41699-021-00208-1
    1. S. Zhang, M. Li, M, Jiang, H. Xiao, D. O. Scanlon and X. Zu, Formation and migration of vacancy defects in GeSe and SnSe, Journal of Physics B: Atomic, Molecular and Optical Physics, 54, 035003 (2021) doi: 10.1088/1361-6455/abd9fd
    1. Y. T. Huang, S. R. Kavanagh, D. O. Scanlon, A. Walsh and R. L. Z. Hoye, Perovskite-Inspired Materials for Photovoltaics and Beyond – From Design to Devices, Nanotechnology, 32, 132004 (2021) doi: 10.1088/1361-6528/abcf6d
    1. S. I. R. Costa, Y.-S. Choi, A. J. Fielding, A. J. Naylor, J. M. Griffin, C. Soares, Z. Sofer, D. O. Scanlon, and N. Tapia-Ruiz, Surface engineering strategy using urea to improve the rate performance of Na2Ti3O7 in Na-ion batteries, Chemistry – A European Journal, 11, 3875 (2021) doi: 10.1002/chem.202003129
    1. Y.-S. Choi, D. O. Scanlon, and J.-C. Lee, Extending the performance limit of anodes: insights from diffusion kinetics of alloying anodes, Advanced Energy Materials, 11, 2003078 (2021) doi: 10.1002/aenm.202003078

2020

    1. A. Abfalterer, J. Shamsi, D. J. Kubicki, C. N. Savory, J. Xiao, G. Divitini, W. Li, J. L. MacManus-Driscoll, D. O. Scanlon, and S. S. Stranks, Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals, ACS Materials Letters, 2, 1644 (2020) doi: 10.1021/acsmaterialslett.0c00393
    1. T. Yamamoto, C. N. Savory, I. W. H. Oswald, D. O. Scanlon, H. Kageyama, and J. R. Neilson, Structure and optical properties of layered perovskite (Ma)2PbI2-xBrx(SCN)2 (0 < x < 1.6), Inorganic Chemistry , 59, 17379 (2020) doi: 10.1021/acs.inorgchem.0c02686
    1. W. Rahim, A. Cheng, C. Lyu, T. Shi, Z. Wang, D. O. Scanlon, and R. G. Palgrave, Geometric analysis and formability of the cubic A2BX6 vacancy ordered double perovskite structure, Chemistry of Materials, 32, 9573 (2020) doi: 10.1021/acs.chemmater.0c02806
    1. Z. Li, S. R. Kavanagh, M. Napari, R. G. Palgrave, M. Abdi-Jalebi, Z. Andaji-Garmaroudi, M. Laitinen, J. Julin, R. H. Friend, D. O. Scanlon, A. Walsh and R. L. Z. Hoye, Pronounced Nonlinear Bandgap Behavior in Mixed Cs2Ag(Sb1-xBix)Br6 Double Perovskite Alloys, Journal of Materials Chemistry A, 8, 21780 (2020) doi: 10.1039/D0TA07145E
    1. G. J. Limburn, M. J. P. Stephens, B. A. D. Williamson, A. Iborra Torres, D. O. Scanlon, and G. Hyett, Optical and Photocatalytic properties of Mixed Anion Solid Solutions: Ba3Sc2-XInXO5Cu2S2 and Ba3In2O5Cu2S2-YSeY, Journal of Materials Chemistry A, 8, 19887 (2020) doi: 10.1039/D0TA06629J
    1. A. Crovetto, Z. Xing, M. Fischer, R. Neilsen, N. Stenger, T. Rindzevicius, C. N. Savory, D. O. Scanlon, I. Chorkerndorf, and P. C. K. Vesborg, Experimental and first-principles spectroscopy of Cu2SrSnS4 and Cu2BaSnS4 photoabsorbers, ACS Advanced Materials & Interfaces, 12, 50446 (2020) doi: 10.1021/acsami.0c14578
    1. C. H. Don, H. Shiel, T. D. C. Hobson, C. N. Savory, J. E. N. Swallow, M. J. Smiles, L. A. H. Jones, T. J. Featherstone, P. K. Thakur, T.-L. Lee, K. Durose, J. D. Major, V. R. Dhanak, D. O. Scanlon, and T. D. Veal, Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study, Journal of Materials Chemistry C, 8, 12615 (2020) doi: 10.1039/D0TC03470C
    1. W. Rahim, J. M. Skelton, and D. O. Scanlon, Bi2Sn2O7: A Potential Room Temperature n-type Oxide Thermoelectric, Journal of Materials Chemistry A, 8, 16405 (2020) doi: 10.1039/D0TA03945D
    1. H. Yang, C. N. Savory, B. J. Morgan, D. O. Scanlon, J. M. Skelton, and A. Walsh, Chemical Trends in the Lattice Thermal Conductivity of Li(Ni,Mn,Co)O2 (NMC) Battery Cathodes, Chemistry of Materials, 32, 7452 (2020) doi: 10.1021/acs.chemmater.0c02908
    1. W. Rahim, J. M. Skelton, C. N. Savory, I. R. Evans, J. S. O. Evans, A. Walsh, and D. O. Scanlon, Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping, Chemical Science, 11, 7904 (2020) doi: 10.1039/D0SC02995E
    1. J. T. Pegg, A. E. Shields, M. T. Storr, D. O. Scanlon and N. H. de Leeuw., Interaction of Hydrogen with Actinide Dioxide (011) Surfaces, Journal of Chemical Physics, 153, 014705 (2020) doi: 10.1063/5.0010200
    1. D. W. Davies, B. J. Morgan, D. O. Scanlon, and A. Walsh, Low-cost Descriptors of Electrostatic and Electronic Contributions to Anion Redox Activity in Batteries, IOP Sci Notes, 1, 024805 (2020) doi: 10.1088/2633-1357/ab9750
    1. Z, Liu, T. Liu, C. N. Savory, J. P. Jurado, J. S. Reparaz, J. Li, L. Pan, C. F. J. Faul, I. P. Parkin, G. Sankar, S. Matsuishi, M. Campoy-Quiles, D. O. Scanlon, M. Zwijnenburg, O. Fenwick, and B. C. Schroeder, Controlling the thermoelectric properties of organometallic coordination polymers via ligand design, Advanced Functional Materials, 30, 2003106 (2020) doi 10.1002/adfm.202003106
    1. N. Fleck, T. D. C. Hobson, C. N. Savory, J. Buckeridge, T. D. Veal, M. R. Correia, D. O. Scanlon, K. Durose and F. Jackel, Identifying Raman Modes of Sb2Se3 and their Symmetries using Angle Resolved Polarised Raman Spectra, Journal of Materials Chemistry A, 8, 8337 (2020) doi: 10.1039/D0TA01783C
    1. N. H. Bashian, S. Abdel-Latif, M, Zuba, K. J. Griffith, A. M. Ganose, J. W. Stiles, S. Zhou, D. O. Scanlon, L. F. J. Piper and B. C. Melot, Transition Metal Migration Can Facilitate Ionic Diffusion in Defect Garnet Based Intercalation Electrodes, ACS Energy Letters, 5, 1448 (2020) doi: 10.1021/acsenergylett.0c00376
    1. K. B. Spooner, A. M. Ganose, and D. O. Scanlon, Assessing the Limitations of Transparent Conducting Oxides as Thermoelectrics, Journal of Materials Chemistry A, 8, 11948 (2020) doi: 10.1039/D0TA02247K
      TCOs_as_TEs_back_cover

      • Featured on the back cover of Journal of Materials Chemistry A
    1. B. A. D. Williamson, G. J. Limburn, G. W. Watson, G. Hyett, and D. O. Scanlon, Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?, Matter, Accepted (2020) doi: 10.1016/j.matt.2020.05.020
    1. M. Einhorn, B. A. D. Williamson, and D. O. Scanlon, Computational Prediction of the Thermoelectric Performance of LaZnOPn (Pn = P, As), Journal of Materials Chemistry A, 8, 7914 (2020) doi: 10.1039/D0TA00690D
    1. P. A. E. Murgatroyd, M. J. Smiles, C. N. Savory, T. P. Shalvey, J. E. N. Swallow, N. Fleck, F. Jackel, J. Alaria, J. D. Major, D. O. Scanlon and T. D. Veal, GeSe: optical spectroscopy and theoretical study of a van der Waals solar absorber, Chemistry of Materials, 32, 3245 (2020) doi: 10.1021/acs.chemmater.0c00453
    1. A. M. Alotaibi, B. A. D. Williamson, S. Sathasivam, A. Kafizas, M. Alqahtani, C. Sotelo-Vazquez, J. Buckeridge, J. Wu, S. P. Nair, D. O. Scanlon, and I. P. Parkin, Uncovering the origin of the Enhanced Photocatalytic and Antibacterial Ability of Cu-doped TiO2 Thin Films: Theory and Experiment , ACS Advanced Materials & Interfaces, 12, 15348 (2020) doi: 10.1021/acsami.9b22056
    1. T. D. C. Hobson, L. J. Phillips, O. S. Hutter, H. Shiel, J. E. N. Swallow, C. N. Savory, P. K Nayak, S. Mariotti, B. Das, L. Bowen, L. A. H. Jones, T. J. Featherstone, M. J. Smiles, M. A. Farnworth, G. Zoppi, P. K. Thakur, T.-L. Lee, H. J. Snaith, C. Leighton, D. O. Scanlon, V. Dhanak, K. Durose, T. D. Veal and J. D. Major, Isotype heterojunction solar cells using n-type Sb2Se3 thin films, Chemistry of Materials, 32, 2621 (2020) doi: 10.1021/acs.chemmater.0c00223
    1. B. A. D. Williamson, T. J. Featherstone, S. S. Sathasivam, J. E. N. Swallow, H. Shiel, L. A. H. Jones, M. J. Smiles, A. Regoutz, T.-L. Lee, X. Xia, C. Blackman, P. K. Thakur, V. R. Dhanak, C. J. Carmalt, I. P. Parkin, T. D. Veal, and D. O. Scanlon, Resonant Ta doping for Enhanced Mobility in Transparent Conducting SnO2, Chemistry of Materials, 32, 1964 (2020) doi: 10.1021/acs.chemmater.9b04845
      cmatex_2020

      • Featured on the front cover of Chemistry of Materials
    1. D. W. Davies, C. N. Savory, J. M. Frost, and D. O. Scanlon, B. J. Morgan and A. Walsh, Descriptors for Electron and Hole Charge Carriers in Metal Oxides, Journal of Physical Chemistry Letters, 11, 438 (2020) doi: 10.1021/acs.jpclett.9b03398
    1. A. G. Squires, D. O. Scanlon, and B. J. Morgan, Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12, Chemistry of Materials, 32, 1876 (2020) doi: 10.1021/acs.chemmater.9b04319
    1. J. E. N. Swallow, B. A. D. Williamson, S. Sathasivam, M. Birkett, T. J. Featherstone, P. A. E. Murgatroyd, H. J. Edwards, Z. W. Lebens-Higgins, D. A. Duncan, M. Farnworth, P. Warren, N. Peng, T.-L. Lee, L. F. J. Piper, A. Regoutz, C. J. Carmalt, I. P. Parkin, V. R. Dhanak, D. O. Scanlon and T. D. Veal, Resonant doping for high mobility transparent conductors: the case of Mo-doped In2O3, Materials Horizons, 7, 236 (2020) doi: 10.1039/C9MH01014A

2019

    1. D. O. Scanlon, Leading the Charge of Electride Discovery, Matter, 1, 1113 (2019) doi: 10.1016/j.matt.2019.10.012
    1. M. Karim, A. M. Ganose, L. Pieters, W. W. W. Leung, J. Wade, L. Zhang, D. O. Scanlon, and R. G. Palgrave, Anion distribution, structural distortion, and symmetry-driven optical band gap bowing of mixed halide Cs2SnX6 vacancy ordered double perovskites , Chemistry of Materials , 31, 9430 (2019) doi: 10.1021/acs.chemmater.9b03267
    1. H. Yang, J.-Y. Yang, C. N. Savory, J. M. Skelton, B. J. Morgan, D. O. Scanlon, and A. Walsh, Highly Anisotropic Thermal Transport in LiCoO2, Journal of Physical Chemistry Letters, 10, 5552 (2019) doi: 10.1021/acs.jpclett.9b02073
    1. K. J. Fallon, P. Budden, E. Salvadori, A. M. Ganose, C. N. Savory, L. Eyre, S. Dowland, Q. Ai, S. Goodlet, C. Risko, D. O. Scanlon, C. W. M. Kay, A. Rao, R. H. Friend, A. J. Musser and H. Bronstein, Exploiting excited-state aromaticity to design highly stable singlet fission materials, Journal of the American Chemical Society, 141, 13867 (2019) doi: 10.1021/jacs.9b06346
    1. M. J. Wahila, Z. M. Lebens-Higgins, A. J. Jackson, D. O. Scanlon, T.-L. Lee, J. Zhang, K. H. L. Zhang, and L. F. J. Piper, Band Edge Evolution of ZnMIII2O4 (MIII = Co, Rh, Ir) Spinels, Physical Review B, 100, 085126 (2019) doi: 10.1103/PhysRevB.100.085126
    1. J. Buckeridge, T. D. Veal, C. R. A. Catlow, and D. O. Scanlon, Intrinsic disorder and the n- and -p-type dopability of the narrow band gap semiconductors GaSb and InSb, Physical Review B , 100, 035207 (2019) doi: 10.1103/PhysRevB.100.035207
    1. J. Buckeridge and D. O. Scanlon, The electronic band structure and optical properties of BAs, Physical Review Materials, 3, 051601(R) (2019) doi: 10.1103/PhysRevMaterials.3.051601
    1. T. J. Whittles, T. D. Veal, C. N. Savory, P. J. Yates, P. A. E. Murgatroyd, J. T. Gibbon, M. Birkett, R. J. Potter, J. D. Major, K. Durose, D. O. Scanlon, and V. R. Dhanak, Band Alignments, Band Gap, Core-levels and Valence-Band States in Cu3BiS3 for Photovoltaics, ACS Applied Materials & Interfaces , 11, 27033 (2019) doi: 10.1021/acsami.9b04268
    1. Z. Xie, Y. Sui, J. Buckeridge, C. R. A. Catlow, T. W. Keal, P. Sherwood, A. Walsh, M. R. Farrow, D. O. Scanlon, S. M. Woodley, and A. A. Sokol, Donor and Acceptor Characteristics of Native Defects in GaN , Journal of Physics D: Applied Physics , 52, 335104 (2019) doi: 10.1088/1361-6463/ab2033
    1. C. N. Savory and D. O. Scanlon, The complex defect chemistry of Sb2Se3, Journal of Materials Chemistry A, 7, 10739 (2019) doi: 10.1039/C9TA02022E
    1. B. A. D. Williamson, J. Buckeridge, N. P. Chadwick, S. Sathasivam, C. J. Carmalt, I. P. Parkin and D. O. Scanlon, Dispelling the Myth of Passivated Codoping in TiO2, Chemistry of Materials, 31, 2577 (2019) doi: 10.1021/acs.chemmater.9b00257
    1. Z. Wang, A. M. Ganose, C. Niu, and D. O. Scanlon, Two-dimensional hybrid perovskites for tunable energy level alignments and photovoltaics, Journal of Materials Chemistry C, 7, 5139 (2019) doi: 10.1039/C9TC01325C
    1. T. Hodgkins, C. N. Savory, K. K. Bass, B. Seckman, D. O. Scanlon, P. I. Djurovich, M. E. Thompson and B. C. Melot, Anionic Order and Band Gap Engineering in Vacancy Ordered Triple Perovskites, Chemical Communications, 55, 3164 (2019) doi: 10.1039/C8CC09947B
    1. M. Jurcic, W. J Peveler, C. N. Savory, D.-K. Bučar, A. J. Kenyon, D. O. Scanlon, and I. P. Parkin, Sensing and discrimination of explosives at variable concentration with a large-pore MOF as part of a fluorescent array, ACS Advanced Materials & Interfaces , 11, 11618 (2019) doi: 10.1021/acsami.8b22385
    1. J. T. Pegg, A. E. Shields, M. T. Storr, D. O. Scanlon, and N. H. de Leeuw, The Interaction of Hydrogen with Actinide Dioxide (111) Surfaces, Journal of Chemical Physics , 150, 134701 (2019) doi: 10.1063/1.5087577
    1. W. W. W. Leung, C. N. Savory, R. G. Palgrave, and D. O. Scanlon, An experimental and theoretical study into NaSbS2 as an emerging solar absorber, Journal of Materials Chemistry C, 7, 2059 (2019) doi: 10.1039/C8TC06284F
    1. D. M. Fabian, A. M. Ganose, J. W. Ziller, D. O. Scanlon, M. C. Beard and S. Ardo, Influence of one specific carbon–carbon bond on the quality, stability, and photovoltaic performance of hybrid organic–inorganic bismuth–iodide materials, ACS Applied Energy Materials, 2, 1579 (2019) doi: 10.1021/acsaem.8b01809
    1. S. R. Yeandel, D. O. Scanlon, and P. Goddard, Enhanced Li-ion Dynamics in Trivalently Doped Lithium Phosphidosilicate Li2SiP2: A Candidate Material as a Solid Li Electrolyte, Journal of Materials Chemistry A, 7, 3953 (2019) doi: 10.1039/C8TA10788B
    1. A. E. Maughan, A. M. Ganose, D. O. Scanlon, and J. R. Neilson, Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors, Chemistry of Materials, 31, 1184 (2019) doi: 10.1021/acs.chemmater.8b05036
      • Featured in the Chemistry of Materials most read articles for February 2019
    1. A. Regoutz, A. M. Ganose, L. Blumentham, C. Schlueter, T.-L. Lee, G. Kielich, A. K. Cheetham, G. Kerherve, Y.-S. Huang, R.-S. Chen, G. M. Vinai, T. Pincelli, G, Panaccione, K. H. L. Zhang, R. G. Egdell, J. Lischner, D. O. Scanlon, and D. J. Payne, Insights into the Electronic Structure of OsO2 using Soft and Hard X-ray Photoelectron Spectroscopy in Combination with Density Functional Theory, Physical Review Materials, 3, 025001 (2019) doi: 10.1103/PhysRevMaterials.3.025001
    1. S. Ho-Kimura, B. A. D. Williamson, S. Sathasivam, S. J. A. Moniz, G. He, D. O. Scanlon, J. W. Tang, and I. P. Parkin, The origin of high efficiency photoelectrochemical water splitting on hematite/functional nanohybrid metal oxide overlayer photoanode after a low temperature inert gas annealing treatment, ACS Omega, 4, 1449 (2019) doi: 10.1021/acsomega.8b02444
    1. J. T. Pegg, A. E. Shields, M. T. Storr, A. S. Wills, D. O. Scanlon, and N. H. de Leeuw, Magnetic Structure of UO2 and NpO2 by First-Principles Methods, Physical Chemistry Chemical Physics, 21, 760 (2019) doi: 10.1039/C8CP03581D
    1. J. T. Pegg, A. E. Shields, M. T. Storr, D. O. Scanlon, and N. H. de Leeuw, Noncollinear Relativistic DFT+U Calculations of Actinide Dioxide Surfaces, Journal of Physical Chemistry C, 123, 356 (2019) doi: 10.1021/acs.jpcc.8b07823
    1. L. J. Philips. C. N. Savory, P. J. Yates, H. Shiel, O. S. Hutter, S. Mariotti, L. Bowen, K. Durose, D. O. Scanlon, and J. D. Major, Current enhancement via a TiO2 window layer for CSS Sb2Se3 solar cells: performance limits and high Voc, IEEE Journal of Photovoltaics, 9, 544 (2019) doi: 10.1109/JPHOTOV.2018.2885836

2018

    1. J. E. N. Swallow, B. A. D. Williamson, M. Birkett, A. Abbott, M. Farnworth, T. J. Featherstone, N. Peng, P. Warren, A. Regoutz, D. A. Duncan, T.-L. Lee, D. O. Scanlon, R. R. Dhanak and T. D. Veal, A hard x-ray photoemission study of transparent conducting fluorine-doped tin dioxide, 2018 IEEE 7th World Conference on Photovoltaic Energy Conversion (WCPEC), 3, 3051 (2018) doi: 10.1109/PVSC.2018.8547950
    1. A. Walsh, A. A. Sokol, J. Buckeridge, D. O. Scanlon, and C. R. A. Catlow, Oxidation States and Ionicity, Nature Materials, 17, 958 (2018) doi: 10.1038/s41563-018-0165-7
    1. N. H. Bashian, S. Zhou, A. M. Ganose, J. W. Stiles, A. Ee, D. S. Ashby, M. Zuba, D. O. Scanlon, L. F. J. Piper, B. Dunn, and B. C. Melot, Correlated Polyhedral Rotations in the Absence of Polarons During Electrochemical Insertion of Lithium in ReO3, ACS Energy Letters , 3, 2513 (2018) doi: 10.1021/acsenergylett.8b01179
    1. M. J. Powell, B. A. D. Williamson, S.-Y. Baek, J. Manzi, D. B. Potter, D. O. Scanlon and C. J. Carmalt, Phosphorus Doped SnO2 Thin Films for Transparent Conducting Oxide Applications: Synthesis, Optoelectronic properties and Computational Models, Chemical Science , 9, 7968 (2018) doi: 10.1039/C8SC02152J
    1. A. M. Ganose, A. J. Jackson, and D. O. Scanlon, SUMO: Command-line tools for plotting and analysis of periodic ab initio calculations, The Journal of Open Source Software , 3, 717 (2018) doi: 10.21105/joss.00717
      • Software downloadable from SUMO
    1. J. T. Pegg, A. E. Shields, M. T. Storr, A. S. Wills, D. O. Scanlon, and N. H. de Leeuw, Hidden Magnetic Order in Plutonium Dioxide Nuclear Fuel, Physical Chemistry Chemical Physics , 20, 20943 (2018) doi: 10.1039/C8CP03583K
    1. A. J. Jackson, A. M. Ganose, A. Regoutz, R. G. Egdell, and D. O. Scanlon, GALORE: Broadening and weighting for simulated spectra, The Journal of Open Source Software, 3, 773 (2018) doi: 10.21105/joss.00773
      • Software downloadable from GALORE
    1. S. Ponja, B. A. D. Williamson, S. Sathasivam, D. O. Scanlon, I. P. Parkin and C. J. Carmalt, Enhanced electrical properties of antimony doped tin oxide thin films deposited via aerosol assisted chemical vapour deposition, Journal of Materials Chemistry C, 6, 7257 (2018) doi: 10.1039/C8TC01929K
    1. A. Regoutz, P. Palmgren, S. K. Eriksson, M. Mascheck, C. Lijenberg, K. Tetzner, B. A. D. Williamson, D. O. Scanlon and T. Wiell, HAXPES-Lab: A laboratory-based Hard X-ray Photoelectron Spectrometer, Review of Scientific Instruments, 89, 073105 (2018) doi: 10.1063/1.5039829
    1. A. M. Ganose, S. Matsumoto, J. Buckeridge, and D. O. Scanlon, Defect engineering of earth-abundant solar absorbers, BiSI and BiSeI, Chemistry of Materials , 30, 3827 (2018) doi: 10.1021/acs.chemmater.8b01135
    1. A. E. Maughan, A. M. Ganose, M. A. Almaker, D. O. Scanlon and J. R. Neilson, Cation Size and Cooperative Octahedral Tilting Effects in Vacancy-Ordered Double Perovskite Semiconductors, Chemistry of Materials , 30, 3909 (2018) doi: 10.1021/acs.chemmater.8b01549
    1. P. K. Das, J, Slawinska, I. Vobornik, J. Fujii, A. Regoutz, J. M. Kahk, D. O. Scanlon, B. J. Morgan, C. McGuiness, E. Plekhanov, D, Di Sante, Y.-S. Huang, R.-S. Chen, G. Rossi, S. Picozzi, R.-S. Chen, W. R. Branford, G. Pannaccione, and D. J. Payne, Role of spin-orbit coupling in the electronic structure of IrO2, Physical Review Materials , 2, 065001 (2018) doi: 10.1103/PhysRevMaterials.2.065001
    1. M. Birkett, C. N. Savory, M. K. Rajpalke, W. M. Linhart, T. J. Whittles, J. T. Gibbon, A. W. Welch, I. Z. Mitrovic, A. Zakutayev, D. O. Scanlon, and T. D. Veal, Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2, APL Materials , 6, 084904 (2018) doi: 10.1063/1.5030207
    1. J. Buckeridge, C. R. A. Catlow, M. R. Farrow, A. J. Logsdail, D. O. Scanlon, T. W. Keal, P. Sherwood, S. M. Woodley, A. A. Sokol, and A. Walsh, The deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides, Physical Review Materials , 2, 054604 (2018) doi: 10.1103/PhysRevMaterials.2.054604
    1. Z. Wang, A. M. Ganose, C. Niu, and D. O. Scanlon, First-Principles Insights into Tin-Based Two-Dimensional Hybrid Halide Perovskites for Photovoltaics, Journal of Materials Chemistry A , 6, 5652 (2018) doi: 10.1039/C8TA00751A
    1. A. M. Ganose, L. Gannon, F. Babrizi, H, Nowell, S. Barnett, H. Lei, X. Zhu, C. Pertovic, D. O. Scanlon and M. Hoesch, Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation, Physical Review B , 97, 155103 (2018) doi: 10.1103/PhysRevB.97.155103
    1. A. M. Alotaibi, S. Sathasivam, B. A. D. Williamson, A. Kafizas, C. Sotelo-Vasquez, D. O. Scanlon, and I. P. Parkin, Chemical Vapor Deposition of Photocatalytically Active Pure Brookite Thin films, Chemistry of Materials , 30, 1353 (2018) doi: 10.1021/acs.chemmater.7b04944
    1. M. Quesada-Gonzalez, B. A. D. Williamson, C. Sotelo-Vasquez, A. Kafizas, N. D. Boscher, R. Quesada-Cabrera, D. O. Scanlon, C. J. Carmalt, and I. P. Parkin, A Deeper Understanding of Boron-doped Anatase Thin Films as a Multifunctional Layer through Theory and Experiment, Journal of Physical Chemistry C , 122, 714 (2018) doi: 10.1021/acs.jpcc.7b11142
    1. J. E. N. Swallow, B. A. D. Williamson, T. J. Whittles, A. Abbott, M. Farnworth, Kieran J. Cheetham, P. Warren, D. O. Scanlon, V. R. Dhanak, and T. D. Veal, Self-compensation in transparent conductor F-doped SnO2, Advanced Functional Materials , 28, 1701900 (2018) doi: 10.1002/adfm.201701900
    1. A. E. Maughan, A. M. Ganose, A. M. Canadia, J. T. Granger, D. O. Scanlon, and J. R. Neilson, Anharmonicity and Octahedral Tilting in Defect-Ordered Hybrid Perovskites, Chemistry of Materials , 30, 472 (2018) doi: 10.1021/acs.chemmater.7b04516
      Chemistry of Materials

2017

    1. T. J. Whittles, T. D. Veal, C. N. Savory, A. Welch, L. De Souza, J. T. Gibbon, M. Birkett, R. J. Potter, D. O. Scanlon, A. Zakutayev and V. R. Dhanak, Core-Levels, Band Alignments, and Valence Band States in CuSbS2 for solar cell applications, ACS Applied Materials and Interfaces , 9, 41916 (2017) doi: 10.1021/acsami.7b14208
    1. E. Arca, A. B. Kehoe, T. D. Veal, A. Shmeliov, D. Mullarkey, D. O. Scanlon, I. Shvets, C. Downing, D. Daly, V. Nicolosi, and G. W. Watson, The role of Ni as dopant in Cr2O3: a high figure of merit p-type TCO , Journal of Materials Chemistry C , 5, 12610 (2017) doi: 10.1039/C7TC03545D
    1. A. Chutia, E. K. Gibson, M. R. Farrow, P. P. Wells, D. O. Scanlon, N. Dimitratos, D. J. Willock, and C. R. A. Catlow, The adsorption of Cu on the CeO2(110) surface, Physical Chemistry Chemical Physics , 19, 27191 (2017) doi: 10.1039/C7CP04144F
    1. S. C. Dixon, S. Sathasivam, B. A. D. Williamson, D. O. Scanlon, C. J. Carmalt and I. P. Parkin, Transparent conducting n-type ZnO:Sc – synthesis, optoelectronic properties and theoretical insight, Journal of Materials Chemistry C , 5, 7585 (2017) doi: 10.1039/C7TC02389H
    1. D. Biswas, A. M. Ganose, R. Yano, J. M. Riley, L. Bawden, O. J. Clark, J. Feng, L. Collins-Mcintyre, W. Meevasana, T. K. Kim, M. Hoesch, J. Rault, T. Sasagawa, D. O. Scanlon and P. D. C. King, Narrow-band anisotropic electronic structure of ReS2 , Physical Review B , 96, 085205 (2017) doi: 10.1103/PhysRevB.96.085205
    1. C. N. Savory, A. M. Ganose and D. O. Scanlon, Exploring the PbS-Bi2S3 series for next generation energy conversion materials, Chemistry of Materials , 29, 5156 (2017) doi: 10.1021/acs.chemmater.7b00628
      • Featured in the Chemistry of Materials most read articles for June 2017
    1. A. Walsh, A. A. Sokol, J. Buckeridge, D. O. Scanlon and C. R. A. Catlow, Electron counting in solids: oxidation states, partial charges and ionicity, The Journal of Physcial Chemistry Letters , 8, 2074 (2017) doi: 10.1021/acs.jpclett.7b00809
    1. A. M. Ganose, C. N. Savory and D. O. Scanlon, Electronic and Defect Properties of (CH3NH3)2Pb(SCN)2I2 Analogues for Photovoltaic Applications, Journal of Materials Chemistry A , 5, 7845 (2017) doi: 10.1039/C7TA01688C
    1. C. Sotelo-Vazquez, R. Quesada-Cabrera, M. Ling, D. O. Scanlon, A. Kafizas, P. K. Thakur, T.-L. Lee, A. Taylor, I. Papakonstantinou, G. W. Watson, R. G. Palgrave, J. R. Durrant, C. S. Blackman and I. P. Parkin, Evidence and effect of photogenerated charge transfer for enhanced photocatalysis in WO3/TiO2 heterojunction films: a computational and experimental study, Advanced Functional Materials , 27, 1605413 (2017) doi: 10.1002/adfm.201605413
      advfunctmater

      • Featured on the inside front cover of Advanced Functional Materials
    1. S. Sathasivam, B. A. D. Williamson, S. A. Althabaiti, A. O. Alyoubi, S. N. Basahel, D. O. Scanlon, C. J. Carmalt and I. P. Parkin, Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 thin films with Hybrid Functional Theoretical Insight into Band Structure and Band Gaps , ACS Applied Materials & Interfaces , 8, 18031 (2017) doi: 10.1021/acsami.7b00907
    1. C. H. Hendon, K. T. Butler, A. M. Ganose, Y. Roman-Leshkov, D. O. Scanlon, G. A. Ozin, and A. Walsh, Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design, Chemistry of Materials , 29, 3663 (2017) doi: 10.1021/acs.chemmater.7b00464
    1. A. Neer, J. Milam-Guerrero, J. So, Z. Hulvey, C. M. Brown, K. A. Ross, A. A. Sokol, D. O. Scanlon, and B. C. Melot, Ising-like antiferromagnetism on the octahedral sublattice of a cobalt-containing garnet and the potential for quantum criticality, Physical Review B , 95, 144419 (2017) doi: 10.1103/PhysRevB.95.144419
    1. M. R. Farrow, J. Buckeridge, T. Lazauskas, D. P. Mora-Fonz, D. O. Scanlon, C. R. A. Catlow, S. M. Woodley, and A. A. Sokol, Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors, Physica Status Solidi A , 214, 1600445 (2017) doi: 10.1002/pssa.201600440
    1. M Birkett, C. N. Savory, A. N. Fioretti, P. Thompson, C. A. Muryn, A. D. Weerakkody, I. Z. Mitrovic, S. Hall, R. Treharne, V. R. Dhanak, D. O. Scanlon, A. Zakutayev and T. D. Veal, Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu3N, Physical Review B , 95, 115201 (2017) doi: 10.1103/PhysRevB.95.115201
    1. R. L. Z. Hoye, P. Schulz, L. T. Schelhas, A. M. Holder, K. H. Stone, J. D. Perkins, D. Virgil-Fowler, S. Siol, D. O. Scanlon, A. Zakutayev, A. Walsh, I. C. Smity, B. C. Melot, R. C. Kurchin, Y. Wang, W. Tumas, S. Lany, V. Stevanovic, M. F. Toney and T. Buonassisi, Perovskite-inspired photovoltaics: Best practices in materials characterization and calculations, Chemistry of Materials, 29, 1964 (2017) doi: 10.1021/acs.chemmater.6b03852
      • Featured in the Chemistry of Materials most read articles for March 2017
    1. Z. Xie, Y. Sui, J. Buckeridge, C. R. A. Catlow, T. W. Keal, P. Sherwood, A. Walsh, D. O. Scanlon, S. M. Woodley, and A. A. Sokol, Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM, Physica Status Solidi A , 214, 1600440 (2017) doi: 10.1002/pssa.201600445
    1. S. Sathasivam, B. A. D. Williamson, A. Kafizas, S. A. Althabaiti, A. O. Alyoubi, S. N. Basahel, D. O. Scanlon, C. J. Carmalt and I. P. Parkin, A Computational and Experimental Study of Ta2O5 Thin Films, Journal of Physical Chemistry C , 121, 202 (2017) doi: 10.1021/acs.jpcc.6b11073
    1. K. K. Bass, L. Estergreen, C. N. Savory, J. Buckeridge, D. O. Scanlon, P. I. Djurovich, S. E. Bradforth, M. E. Thompson, and B. C. Melot, Vibronic Structure in the Room Temperature Photoluminescence of the Halide Perovskite Cs3Bi2Br9, Inorganic Chemistry, 56, 42 (2017) doi: 10.1021/acs.inorgchem.6b01571
    1. B. A. D. Williamson, J. Buckeridge, J. Brown, S. Ansbro, R. G. Palgrave and D. O. Scanlon, Engineering Valence Band Dispersion for High Mobility P-Type Semiconductors, Chemistry of Materials, 29, 2399 (2017) doi: 10.1021/acs.chemmater.6b03306
      Chemistry of Materials

      • Featured on the cover of the special issue on “Computational Design of Functional Materials”
    1. A. M. Ganose, C. N. Savory, and D. O. Scanlon, Beyond Methylammonium Lead Iodide: Prospects for the Emergent Field of ns2 Containing Solar Absorbers, Chemical Communications, 53, 20 (2017) doi: 10.1039/C6CC06475B

2016

    1. C. N. Savory, A. Walsh and D. O. Scanlon, Can Pb-free Halide Double Perovskites Support High-efficiency Solar Cells? , ACS Energy Letters , 1, 949 (2016) doi: 10.1021/acsenergylett.6b00471
      • Featured in the ACS Energy Letters most read articles for December 2016, January 2017 and February 2017
    1. L. Wu, N. Y. Gao, L. Gao, D. O. Scanlon, Z. Ozturk, N. Hollingsworth, B. M. Weckhuysen, E. J. M. Hensen, N. H. de Leeuw and J. P. Hofmann, Enhanced Photo-Response of FeS2 Films: The Role of Marcasite-Pyrite Phase Junctions, Advanced Materials , 28, 9602 (2016) doi: 10.1002/adma.201602222
    1. C. N. Savory, A. M. Ganose, W. Travis, R. S. Atri, R. G. Palgrave and D. O. Scanlon, An Assessment of Silver Copper Sulphides for Photovoltaic Applications: Theoretical and Experimental Insights, Journal of Materials Chemistry A , 4, 12648 (2016) doi: 10.1039/C6TA03376H
    1. N. F. Quackenbush, H. Paik, M. J. Wahila, S. Sallis, M. E. Holtz, X. Huang, A. M. Ganose, B. J. Morgan, D. O. Scanlon, Y. Gu, F. Xue, L.-Q. Chen, G. E. Sterbinsky, C. Schlueter, T.-L. Lee, J. C. Woicik, J.-H. Guo, J. D. Brock, D. A. Muller, D. A. Arena, D. G. Schlom, and L. F. J. Piper, The stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain, Physical Review B , 94, 085105 (2016) doi: 10.1103/PhysRevB.94.085105
    1. A. E. Maughan, A. M. Ganose, M. M. Bordelon, E. M. Miller, D. O. Scanlon, and J. R. Neilson, Defect Tolerance to Intolerance in the Vacancy Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6, Journal of the American Chemical Society, 138, 8453 (2016) doi: 10.1021/jacs.6b03207
    1. P. Marchand, S. Sathasivam, B. A. D. Williamson, D. Pugh, S. M. Bawaked, S. N. Basahel, A. Y. Obaid, D. O. Scanlon, I. P. Parkin and C. J. Carmalt, Single-Source Precursor Approach to Aerosol Assisted Chemical Vapour Deposition of Indium Arsenide Thin Films, Journal of Materials Chemistry C , 4, 6761 (2016) doi: 10.1039/C6TC02293F
    1. W. M. Linhart, M. K. Rajpalke, J. Buckeridge, P. A. E. Murgatroyd, J. J. Bomphrey, J. Alaria, C. R. A. Catlow, D. O. Scanlon, M. J. Ashwin and T. D. Veal, Band gap reduction in InSbxN1-x alloys: optical absorption, k.P modeling and density functional theory , Applied Physics Letters , 109, 132104 (2016) doi: 10.1063/1.4963836
    1. S. C. Dixon, D. O. Scanlon, C. J. Carmalt and I. P. Parkin, n-Type Doped Transparent Conducting Binary Oxides: An Overview, Journal of Materials Chemistry C, 4, 6946 (2016) doi: 10.1039/C6TC01881E
    1. W. Travis, E. N. K. Glover, H. Bronstein, D. O. Scanlon and R. G. Palgrave, On the Application of the Tolerance Factor to Inorganic and Hybrid Halide Perovskites: A Revised System , Chemical Science , 7, 4548 (2016) doi: 10.1039/C5SC04845A
    1. A. Chutia, I. P. Silverwood, M. R. Farrow, D. O. Scanlon, P. P. Wells, M. Bowker, S. F. Parker and C. R. A. Catlow, Adsorption of formate species on Cu(h,k,l) surfaces, Surface Science, 653, 45 (2016) doi: 10.1016/j.susc.2016.05.002
    1. A. M. Ganose, M. Cuff, K. T. Butler, A. Walsh and D. O. Scanlon, Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr and BiOI, Chemistry of Materials, 28, 1980 (2016) doi: 10.1021/acs.chemmater.6b00349
    1. S.Sathasivam, R. R. Arnepalli, D. S. Bhachu, Y. Lu, J. Buckeridge, D. O. Scanlon, K. Bhaskar, K. K. Singh, R. J. Visser, C. S. Blackman, and C. J. Carmalt, Single Step Solution Processed GaAs Thin Films from GaMe3 and tBuAsH2 Under Ambient Pressure, Journal of Physical Chemistry C , 120, 7013 (2016) doi: 10.1021/acs.jpcc.6b00850
    1. K. T. Butler, S. McKechnie, P. Azarhoosh, M. van Schilfgaarde, D. O. Scanlon and A. Walsh, Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr and SbSeI, Applied Physics Letters , 108, 112103 (2016) doi: 10.1063/1.4943973
    1. W. Travis, C. Knapp, C. N. Savory, A. M. Ganose, P. Kafourou, X. Song, Z. Sharif, J. K. Cockcroft, D. O. Scanlon, H. Bronstein and R. G. Palgrave, Hybrid Organic–Inorganic Coordination Complexes as Tunable Optical Response Materials, Inorganic Chemistry , 55, 3393 (2016) doi: 10.1021/acs.inorgchem.5b02749
    1. D. S. Bhachu, S. J. A. Moniz, S. Sathasivam, D. O. Scanlon, A. Walsh, S. M. Bawaked, M. Mokhtar, A. Y. Obaid, I. P. Parkin, J. Tang and C. J. Carmalt, Bismuth Oxyhalides: Synthesis, Structure and Photoelectrochemical Activity, Chemical Science , 7, 4832 (2016) doi: 10.1039/C6SC00389C
      cs-2016

      • Featured on the cover of Chemical Science
    1. A. B. Kehoe, D. O. Scanlon, and G. W. Watson, Modelling potential photovoltaic absorbers Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te) using density functional theory, Journal of Physics: Condensed Matter, 28, 175801 (2016) doi: 10.1088/0953-8984/28/17/175801
    1. A. M. Ganose, K. T. Butler, A. Walsh and D. O. Scanlon, Relativistic Electronic Structure and Band Alignment of BiSI and BiSeI: Candidate Photovoltaic Materials, Journal of Materials Chemistry A , 4, 2060 (2016) doi: 10.1039/C5TA09612J
    1. A. B. Kehoe, E. Arca, D. O. Scanlon, I. V. Shvets, and G. W. Watson, Assessing the potential of Mg-doped Cr2O3 as a novel p-type transparent conducting oxide, Journal of Physics: Condensed Matter , 28, 125501 (2016) doi: 10.1088/0953-8984/28/12/125501
    1. B. Lopez-Bermudez, W. G. Zeier, S. Zhou, A. J. Lehner, J. Hu, D. O. Scanlon, B. J. Morgan and B. Melot, Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyte, Journal of Materials Chemistry A , 4, 6972 (2016) doi: 10.1039/C5TA09436D
    1. A. M. Ganose and D. O. Scanlon, Band gap and work function tailoring of SnO2 for improved transparent conducting ability in photovoltaics, Journal of Materials Chemistry C , 4, 1467 (2016) doi: 10.1039/C5TC04089B
    1. C. N. Savory, R. G. Palgrave, H. Bronstein, and D. O. Scanlon, Spatial Electron-hole Separation in a One Dimensional Hybrid Organic-Inorganic Lead Iodide, Scientific Reports , 6, 20626 (2016) doi: 10.1038/srep20626
    1. Z. Leben-Higgins, D. O. Scanlon, S. Sallis, Y. Nie, N. F. Quackenbush, M. J. Wahila, G. E. Sterbinsky, D. A. Arena, J. C. Woicik, D. G. Schlom, and L. F. J. Piper, Direct observation of electrostatically driven band gap renormalization in a degenerate perovskite transparent conducting oxide, Physical Review Letters , 116, 027602 (2016) doi: 10.1103/PhysRevLett.116.027602
    1. I. D. Johnson, M. Lubke, O. Y. Wu, N. M. Makwana, G. J. Smales, H. U. Islam, R. Dedigama, R. I. Gruar, C. J. Tighe, D. O. Scanlon, F. Cora, D. J. L. Brett, P. Shearing and J. A. Darr. Pilot-Scale Continuous Synthesis of a Vanadium-Doped LiFePO4/C Nanocomposite High-Rate Cathode for Li-Ion Batteries, Journal of Power Sources , 302, 410 (2016) doi: 10.1016/j.jpowsour.2015.10.068

2015

    1. N. F. Quackenbush, L. Wangoh, D. O. Scanlon, R. Zhang, Y. Chung, Z. Chen, B. Wen, Y. Lin, J. C. Woicik, N. A. Chernova, S. P. Ong, M.S. Whittingham, and L. F. J. Piper. Interfacial effects in e-LixVOPO4 and evolution of the electronic structure, Chemistry of Materials , 27, 8211 (2015) doi: 10.1021/acs.chemmater.5b021458
    1. K. T. Butler, R. Crespo-Oretero, J. Buckeridge, D. O. Scanlon, E. Bovill, D. Lidzey, and A. Walsh, Band Energy Control of Molybdenum Oxide by Surface Hydration, Applied Physics Letters , 107, 231605 (2015) doi: 10.1063/1.4937460
    1. A. M. Ganose, C. N. Savory and D. O. Scanlon, (CH3NH3)2Pb(SCN)2I2: a more stable structural motif for hybrid halide photovoltaics?, Journal of Physical Chemistry Letters , 6, 4594 (2015) doi: 10.1021/acs.jpclett.5b02177
    1. A. B. Kehoe, D. O. Scanlon, and G. W. Watson, The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): Prospects for optoelectronic applications, Journal of Materials Chemistry C , 6, 12236 (2015) doi: 10.1039/C5TC02760H
    1. D. O. Scanlon and A. Walsh, Polymorph Engineering of CuMO2 (M=Al, Ga, Sc, Y) Semiconductors for Solar Energy Applications: From Delafossite to Wurtzite, Acta Crystallographica Section B , B71, 702 (2015) doi: 10.1107/S2052520615018387
    1. T.D. Veal, N. Feldberg, N. F. Quackenbush, W. M. Linhart, D. O. Scanlon, L. F. J. Piper, and S. M. Durbin, Band Gap Dependence on Cation Disorder in ZnSnN2, Advanced Energy Materials , 5, 1501462 (2015) doi: 10.1002/aenm.2015014622
    1. D. T. Chaopradith, D. O. Scanlon, and C. R. A. Catlow, The Adsorption of Water on Yttria Stabilised Zirconia, Journal of Physical Chemistry C, 119, 22526 (2015) doi: 10.1021/acs.jpcc.5b06825
    1. C. I. Hiley, D. O. Scanlon, A. A. Sokol, S. M. Woodley, A. M. Ganose, S. Angio, J. M. De Teresa, P. Manuel, D. D. Khalyavin, M. Walker, M. R. Lees, and R. I. Walton, Antiferromagnetism at T > 500K in the layered hexagonal ruthenate SrRu2O6., Physical Review B , 92, 104413 (2015) doi: 10.1103/PhysRevB.92.104413
    1. J. Buckeridge, C. R. A. Catlow, D. O. Scanlon, T. W. Keal, P. Sherwood, M. Miskufova, A. Walsh, S. M. Woodley and A. A. Sokol, Reply to Comment on: Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals , Physical Review Letters, 115, 029701 (2015) doi: 10.1103/PhysRevLett.115.029702
    1. A. J. Logsdail, D. Mora-Fonz, D. O. Scanlon, C. R. A. Catlow, and A. A. Sokol, Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory, Surface Science , 642, 58 (2015) doi: doi:10.1016/j.susc.2015.06.012
    1. J. Buckeridge, K. T. Butler, C. R. A. Catlow, A. J. Logsdail, D. O. Scanlon, S. A. Shevlin, A. A. Sokol, S. M. Woodley, and A. Walsh, Polymorph engineering of TiO2:demonstrating how absolute reference potentials are determined by local coordination, Chemistry of Materials, 27, 3844 (2015) doi: 10.1021/acs.chemmater.5b00230
    1. D. Mora-Fonz, J. Buckeridge, A. J. Logsdail, D. O. Scanlon, A. A. Sokol, S. M. Woodley, and C. R. A. Catlow, Morphological features and band bending at non-polar surfaces of ZnO , Journal of Physical Chemistry C, 119, 11598 (2015) doi: 10.1021/acs.jpcc.5b01331
    1. A. Regoutz, R. G. Egdell, D. J. Morgan, R. G. Palgrave, H. Téllez, S. J. Skinner, D. J. Payne, D. O. Scanlon, and G. W. Watson, Electronic and surface properties of Ga-doped In2O3 ceramics, Applied Surface Science, 349, 970 (2015) doi: 10.1016/j.apsusc.2015.04.106
    1. C. Sotelo-Vazquez, N. Noor, A. Kafizas, R. Quesada-Cabrera, D. O. Scanlon, A. Taylor, J. Durrant and I. P. Parkin, Multifunctional P-doped TiO2 Films: A New Approach to Self-Cleaning, Transparent Conducting Oxide Materials. , Chemistry of Materials, 27, 3234 (2015) doi: 10.1021/cm504734a
    1. D. S. Bhachu, D. O. Scanlon, G. Sankar , T. D. Veal , R. G. Egdell , G. Cibin , A. J. Dent , C. E. Knapp , C. J. Carmalt , and I. P. Parkin, The Origin of High Mobility in Molybdenum Doped Indium Oxide , Chemistry of Materials, 27, 2788 (2015) doi: 10.1021/cm503896h
    1. D. S. Bhachu, D. O. Scanlon, E. J. Saban, H. Bronstein, I. P. Parkin, C. J. Carmalt, and R. G. Palgrave, Scalable Route to CH3NH3PbI3 Perovskite Thin Films by Aerosol Assisted Chemical Vapor Deposition , Journal of Materials Chemistry A, 3, 9071 (2015) doi: 10.1039/C4TA05522E
    1. M. Jurcic, W. J. Peveler, C. N. Savory, D. O. Scanlon, A. J. Kenyon and I. P. Parkin, The vapour phase detection of explosive markers and derivatives using two fluorescent metal-organic frameworks , Journal of Materials Chemistry A, 3, 6351 (2015) doi: 10.1039/C4TA05638H
    1. J. Buckeridge, C. R. A. Catlow, D. O. Scanlon, T. W. Keal, P. Sherwood, M. Miskufova, A. Walsh, S. M. Woodley and A. A. Sokol, Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals , Physical Review Letters, 114, 016405 (2015) doi: 10.1103/PhysRevLett.114.016405
    1. A. Walsh, D. O. Scanlon, S. Chen, X. G. Gong, and S. -H. Wei, Self-regulation mechanism for charged point defects in hybrid halide perovskites , Angewandte Chemie International Edition, 54 1791 (2015) doi: 10.1002/anie.201409740

2014

    1. C. Brookes, P. P. Wells, N. Dimitratos, W. Jones, E. K. Gibson, D. J. Morgan, G. Cibin, C. Nicklin, D. Mora-Fonz, D. O. Scanlon, C. R. A. Catlow, and M. Bowker, The Nature of the Molybdenum Surface in Iron Molybdate; the Active Phase in Selective Methanol Oxidation, Journal of Physical Chemistry C, 118, 26155 (2014) doi: 10.1021/jp5081753
    1. D. E. E. Deacon-Smith, D. O. Scanlon, C. R. A. Catlow, A. A. Sokol and S. M. Woodley, Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces, Advanced Materials, 26, 7252 (2014) doi: 10.1002/adma.201401858
    1. S. S. Wilson, J. P. Bosco, Y. Tolstova, D. O. Scanlon, G. W. Watson, and H. A. Atwater, Interface Stoichiometry Control to Improve Device Voltage and Modify Band Alignment in ZnO/Cu2O Heterojunction Solar Cells, Energy and Environmental Science, 7, 3606 (2014) doi: 10.1039/C4EE01956C
    1. R. D. Bayliss, S. N. Cook, D. O. Scanlon, S. Fearn, J. Cabana, C. Greaves, J. A. Kilner and S. J. Skinner, Understanding the defect chemistry of Alkali metal strontium silicate solid solutions: insights from experiment and theory, Journal of Materials Chemistry A, 2, 17919 (2014) doi: 10.1039/c4ta04299a
    1. A. J. Logsdail, D. O. Scanlon, C. R. A. Catlow and A. A. Sokol, Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides, Physical Review B, 90, 155106 (2014) doi: 10.1103/PhysRevB.90.155106
    1. S. K. Vasheghani Farahani, T. D. Veal, J. J. Mudd, D. O. Scanlon, G. W. Watson, O. Bierwagen, M. E. White, J. S. Speck and C. F. McConville, Valence-band density of states and surface electron accumulation in epitaxial SnO2 films, Physical Review B, 90, 155413 (2014) doi: 10.1103/PhysRevB.90.155413
    1. D. S. Bhachu, S. Sathasivam, G. Sankar, D. O. Scanlon, G. Cibin, C. J. Carmalt, I. P. Parkin, G. W. Watson, S. M. Bawaked, A. Y. Obaid, S. Al-Thabaiti, and S. N. Basahel, Solution Processing Route to Multifunctional Titania Thin Films: Highly Conductive and Photcatalytically Active Nb:TiO2, Advanced Functional Materials, 24, 5075 (2014) doi: 10.1002/adfm.201400338
    1. S. Zhou, G. King, D. O. Scanlon, M. T. Sougrati, and B. C. Melot, Low Temperature Preparation and Electrochemical Properties of LiFeSi2O6, Journal of the Electrochemical Society, 161, A1642 (2014) doi: 10.1149/2.0611410jes
    1. A. A. Sokol, M. R. Farrow, J. Buckeridge, C. R. A. Catlow, A. J. Logsdail, D. O. Scanlon, and S. M. Woodley, Double bubbles: a new structural motif for enhanced electron–hole separation in solids, Physical Chemistry Chemical Physics, 16, 21098 (2014) doi: 10.1039/C4CP01900H
    1. M. R. Farrow, J. Buckeridge, C. R. A. Catlow, A. J. Logsdail, D. O. Scanlon, A. A. Sokol and S. M. Woodley, From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks, Inorganics, 2, 248 (2014) doi: 10.3390/inorganics2020248
    1. H. Huang, J. Fang, F/ Omenya, M. O’Shea, N. A. Chernova, R. Zhang, Q. Wang, N. F. Quackenbush, L. F. J. Piper, D. O. Scanlon, and M. S. Whittingham, Understanding the stability of MnPO4, Journal of Materials Chemistry A, 2, 12827 (2014) doi: 10.1039/C4TA00434E
    1. P. R. L. Keating, D. O. Scanlon, and G. W. Watson, The nature of oyxgen states on the surfaces of CeO2 and La-doped CeO2, Chemical Physics Letters, 608, 239 (2014) doi: 10.1016/j.cplett.2014.05.094
    1. B. C. Melot, D. O. Scanlon, M. Reynaud, G. Rousse, J. –N. Chotard, M. Henry and J. M. Tarascon, Chemical and Structural Indicators for Large Redox Potentials in Fe-Based Positive Electrode Materials, ACS Applied Materials & Interfaces, 6, 10832 (2014) doi: 10.1021/am405579h
    1. D. O. Scanlon, J. Buckeridge, C. R. A. Catlow, G. W. Watson, Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe, Journal of Materials Chemistry C, 2, 3429 (2014) doi: 10.1039/c4tc00096j
    1. J. M. Kahk, C. G. Poll, F. E. Oropeza, J. M. Ablett, D. Céolin, J-P. Rueff, S. Agrestini, Y. Utsumi, K. D. Tsuei, Y. F. Liao, F. Borgatti, G. Panaccione, A. Regoutz, R. G. Egdell, B. J. Morgan, D. O. Scanlon, and D. J. Payne, Understanding the Electronic Structure of IrO2 Using Hard X-ray Photoelectron Spectroscopy and Density-Functional Theory, Physical Review Letters, 112, 117601 (2014) doi: 10.1103/PhysRevLett.112.117601
    1. J. J. Carey, J. P. Allen, D. O. Scanlon, G. W. Watson, The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications, Journal of Solid State Chemistry, 213, 116 (2014) doi: 10.1016/j.jssc.2014.02.014
    1. J. Buckeridge, D. O. Scanlon, T. D. Veal, M. J. Ashwin, A. Walsh, C. R. A. Catlow, N incorporation and associated localized vibrational modes in GaSb, Physical Review B, 89, 014107 (2014) doi: 10.1103/PhysRevB.89.014107
    1. J. M. Kahk, D. L. Sheridan, A. B. Kehoe, D. O. Scanlon, B. J. Morgan, G. W. Watson, D. J. Payne, The electronic structure of silver orthophosphate: experiment and theory, Journal of Materials Chemistry A, 2, 6092 (2014) doi: 10.1039/C3TA14191H
    1. S. -H. Yu, A. Walsh, D. O. Scanlon, A. Soon, Electronic structure and band alignment of zinc nitride, Zn3N2, RSC Advances, 4, 3306 (2014) doi: 10.1039/C3RA46558F
    1. J. Buckeridge, D. O. Scanlon, A. Walsh, C. R. A. Catlow, Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds , Computer Physics Communications, 185, 330 (2014) doi: 10.1016/j.cpc.2013.08.026
    1. A Kafizas, N. Noor, P. Carmichael, D. O. Scanlon, C. J. Carmalt, I. P. Parkin, Combinatorial Atmospheric Pressure Chemical Vapor Deposition of F:TiO2; the Relationship between Photocatalysis and Transparent Conducting Oxide Properties, Advanced Functional Materials, 24, 1758 (2014) doi: 10.1002/adfm.201301333

2013

    1. D. O. Scanlon, A. Regoutz, R. G. Egdell, D. J. Morgan, G. W. Watson, Band gap engineering of In2O3 by alloying with Tl2O3, Applied Physics Letters, 103 262108 (2013) doi: 10.1063/1.4860986
    1. A. Walsh, D. O. Scanlon, Polymorphism of indium oxide: Materials physics of orthorhombic In2O3, Physical Review B, 88 161201(R) (2013) doi: 10.1103/PhysRevB.88.161201
    1. M. K. Rajpalke, W. M. Linhart, M. Birkett, K. M. Yu, D. O. Scanlon, J. Buckeridge, T. S. Jones, M. J. Ashwin, T. D. Veal, Growth and properties of GaSbBi alloys, Applied Physics Letters, 103 142106 (2013) doi: 10.1063/1.4824077
    1. H. Peng, D. O. Scanlon, V. Stevanovic, J. Vidal, G. W. Watson, S. Lany, Convergence of density and hybrid functional defect calculations for compound semiconductors , Physical Review B, 88 115201 (2013) doi: 10.1103/PhysRevB.88.115201
    1. J. P. Allen, D. O. Scanlon, L. F. J. Piper, G. W. Watson , Understanding the defect chemistry of tin monoxide, Journal of Materials Chemistry C, 1 8194 (2013) doi: 10.1039/C3TC31863J
    1. D. O. Scanlon, C. W. Dunnill, J. Buckeridge, S. A. Shevlin, A. J. Logsdail, S. M. Woodley, C. R. A. Catlow, M. J. Powell, R. G. Palgrave, I. P. Parkin, G. W. Watson, T. W. Keal, P. Sherwood, A. Walsh, A. A. Sokol, Band alignment of rutile and anatase TiO2, Nature Materials, 12 798 (2013) doi:10.1038/nmat3697
    1. S. Sallis, D. O. Scanlon, S. C. Chae, N. F. Quackenbush, D. A. Fischer, J. C. Woicik, J.-H. Guo, S. W. Cheong, L. F. J. Piper, La-doped BaSnO3 – Degenerate perovskite transparent conducting oxide: Evidence from synchotron x-ray spectroscopy, Applied Physics Letters, 103 042105 (2013) doi:10.1063/1.4816511
    1. N. Feldberg, J. D. Aldous, W. M. Linhart, L. J. Phillips, K. Durose, P. A. Stampe, R. J. Kennedy, D. O. Scanlon, G. Vardar, R. L. Field, III, T. Y. Jen, R. S. Goldman, T. D. Veal, S. M. Durbin, Growth, disorder, and physical properties of ZnSnN2, Applied Physics Letters, 103 042109 (2013) doi:10.1063/1.4816438
    1. N. F. Quackenbush, J. P. Allen, D. O. Scanlon, S. Sallis, J. A. Hewlett, A. S. Nandur, B. Chen, K. E. Smith, C. Weiland, D. A. Fischer, J. C. Woicik, B. E. White, G. W. Watson, L. F. J. Piper, Origin of the Bipolar Doping Behaviour of SnO from X-ray Spectroscopy and Density Functional Theory, Chemistry of Materials, 25 3114 (2013) doi:10.1021/cm401343a
    1. A. B. Kehoe, D. J. Temple, G. W. Watson, D. O. Scanlon Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory, Physical Chemistry Chemical Physics, 15 15477(2013) doi:10.1039/C3CP52482E
    1. J. P. Allen, J. J. Carey, A. Walsh, D. O. Scanlon, G. W. Watson, Electronic Structures of Antimony Oxides, The Journal of Physical Chemistry C, 117 13759 (2013) doi:10.1021/jp4026249
    1. J. Buckeridge, D. O. Scanlon, A. Walsh, C. R. A. Catlow, A. A. Sokol, Dynamical response and instability in ceria under lattice expansion, Physical Review B, 87 214304 (2013) doi:10.1103/PhysRevB.87.214304
    1. J. P. Bosco, D. O. Scanlon, G. W. Watson, N. S. Lewis, H. A. Atwater, Energy-band alignment of II-VI/Zn3P2 heterojunctions from X-ray photoemission spectroscopy, Journal of Applied Physics, 113, 203705 (2013) doi:10.1063/1.4807646
    1. L. F. J. Piper, N. F. Quackenbush, S. Sallis, D. O. Scanlon, G. W. Watson, K.-W. Nam, X.-Q. Yang, K. E. Smith, F. Omenya, N. A. Chernova, and M. S. Whittingham, Elucidating the Nature of Pseudo Janh-Teller Distortions in LixMnPO4: Combining Density Functional Theory with Soft and Hard X-ray Spectroscopy, The Journal of Physical Chemistry C, 117, 10383 (2013) doi:10.1021/jp3122374
    1. A. Walsh, and D. O. Scanlon, Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?, Journal of Materials Chemistry C, 1, 3525 (2013) doi:10.1039/C3TC30690A
    1. D. O. Scanlon, Defect engineering of BaSnO3 for high-performance transparent conducting oxide applications, Physical Review B, 87, 161201 (2013) doi:10.1103/PhysRevB.87.161201
    1. B. Chen, J. Laverock, L. F. J. Piper, A. R. H. Preston, S. W. Cho, A. DeMasi, K. E. Smith, D. O. Scanlon, G. W. Watson, R. G. Egdell, P.-A. Glans, and J.-H. Guo, The band structure of WO3 and non-rigid band behaviour in Na0.67WO3 derived from soft X-ray spectroscopy and density functional theory, Journal of Physics: Condensed Matter, 25, 165501 (2013) doi:10.1088/0953-8984/25/16/165501
    1. P. R. L. Keating, D. O. Scanlon, and G. W. Watson, Computational screening of trivalent dopants in CeO2 for improved high-k dielectric behaviour, Journal of Materials Chemistry C, 1, 1093 (2013) doi:10.1039/C2TC00385F
    1. A. Walsh, A. B. Kehoe, D. J. Temple, G. W. Watson, and D. O. Scanlon, PbO2: From semi-metal to transparent conducting oxide by defect chemistry control, Chemical Communications, 49, 448 (2013) doi:10.1039/C2CC35928F

2012

    1. D. O. Scanlon, and G. W. Watson, On the possibility of p-type SnO2, Journal of Materials Chemistry, 22, 25236 (2012) doi:10.1039/C2JM34352E
    1. N. Feldberg, B. Keen, J. D. Aldous, D. O. Scanlon, P. A. Stampe, R. J. Kennedy, R. J. Reeves, T. D. Veal, and S. M. Durbin, ZnSnN2: A new earth-abundant element semiconductor for solar cells, Photovoltaics Specialists Conference, 38, 002524 (2012) doi:10.1109/PVSC.2012.6318108
    1. D. O. Scanlon, and A. Walsh, Bandgap engineering of ZnSnP2 for high efficiency solar cells, Applied Physics Letters, 100, 251911 (2012) doi:10.1063/1.4730375
    1. A. Walsh, C. R. A. Catlow, R. Galvelis, D. O. Scanlon, F. Schifmann, A. S. Sokol, and S. M. Woodley, Prediction on the existence and chemical stability of cuprous fluoride, Chemical Science, Advance Article (2012) doi:10.1039/C2SC20321A
    1. D. O. Scanlon, and G. W. Watson, Scanlon and Watson Reply to Comment on “Uncovering the complex behaviour of hydrogen in Cu2O Physical Review Letters, 108, 219704 (2012) doi:10.1103/PhysRevLett.108.219704
    1. D. J. Temple, A. B. Kehoe, J. A. Allen, G. W. Watson, and D. O. Scanlon, Geometry, Electronic Structure, and Bonding in CuMCh2 (M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?, Journal of Physical Chemistry C, 116, 7334 (2012) doi:10.1021/jp300862v
    1. D. O. Scanlon, P. D. C. King, R. P. Singh, A. de la Torre, S. McKeown Walker, G. Balakrishnan, F. Baumberger and C. R. A. Catlow, Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti-Site Defects, Advanced Materials, 24, 2154 (2012) doi:10.1002/adma.201200187
    1. P. R. L. Keating, D. O. Scanlon, B. J. Morgan, N. M. Galea, and G. W. Watson, Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach, Journal of Physical Chemistry C, 116, 2443 (2012) doi:10.1021/jp2080034

2011

    1. D. O. Scanlon, A. B. Kehoe, G. W. Watson, M. O. Jones, W. I. F. David, D. J. Payne, R. G. Egdell, P. P. Edwards and A. Walsh, Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment, Physical Review Letters, 107, 246402 (2011) doi:10.1103/PhysRevLett.107.246402
    1. M. Burbano, D. O. Scanlon, and G. W. Watson, Sources of conductivity and doping limits in CdO from hybrid density functional theory, Journal of the American Chemical Society, 133, 15065 (2011) doi:10.1021/ja204639y
    1. A. B. Kehoe, D. O. Scanlon, and G. W. Watson, Role of lattice distortions in the oxygen storage capacity of divalently doped CeO2, Chemistry of Materials, 23, 4464 (2011) doi:10.1021/cm201617d
    1. J. P. Allen, D. O. Scanlon, and G. W. Watson, Electronic structures of silver oxides, Physical Review B, 84, 115141 (2011) doi:10.1103/PhysRevB.84.115141
    1. J. P. Allen, D. O. Scanlon, S. C. Parker, and G. W. Watson, Structural prediction from first principles calculations with van der Waals corrections, Journal of Physical Chemistry C, 115, 19916 (2011) doi:10.1021/jp205148y
    1. B. J. Morgan, D. O. Scanlon, and G. W. Watson, Comment on “Generalized Gradient Approximation +U study for metallization mechanism of niobium doped anatase titanium dioxide” [Jpn. J. Appl. Phys. 49 (2010) 055801], Japanese Journal of Applied Physics, 50, 069101 (2011) doi:10.1143/JJAP.50.069101
    1. K. G. Godinho, B. J. Morgan, J. P. Allen, D. O. Scanlon and G. W. Watson, Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc), Journal of Physics: Condensed Matter, 23, 334201 (2011) doi:10.1088/0953-8984/23/33/334201
    1. D. O. Scanlon, A. B. Kehoe, and G. W. Watson, On the nature of the band gap of Tl2O3, Physical Review B, 83, 233202 (2011) doi:10.1103/PhysRevB.83.233202
    1. D. O. Scanlon and G. W. Watson, Uncovering the complex behaviour of hydrogen in Cu2O, Physical Review Letters, 106, 186403 (2011) doi:10.1103/PhysRevLett.106.186403
    1. D. O. Scanlon and G. W. Watson, Band gap anomalies of the ZnMIII2O4 (MIII = Co, Rh, Ir) spinels, Physical Chemistry Chemical Physics, 13, 9667 (2011) doi:10.1039/C0CP02562C
    1. D. O. Scanlon and G. W. Watson, Understanding the p-type defect chemistry of CuCrO2, Journal of Materials Chemistry, 21, 3655 (2011) doi:10.1039/c0jm03852k
    1. D. O. Scanlon, B. J. Morgan and G. W. Watson, The origin of the enhanced oxygen storage capactity of Ce1-x(Pd/Pt)xO2, Physical Chemistry Chemical Physics, 13, 4297 (2011) doi:10.1039/c0cp01635g
    1. J. P. Allen, M. K. Nilsson D. O. Scanlon, and G. W. Watson, A comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3 using GGA and hybrid DFT, Physical Review B, 83, 035207 (2011) doi:10.1103/PhysRevB.83.035207

2010

    1. D. O. Scanlon and G. W. Watson, Conductivity limits in CuAlO2 from screened-hybrid density functional theory, Journal of Physical Chemistry Letters , 1, 3195 (2010) doi:10.1021/jz1011725
    1. D. O. Scanlon and G. W. Watson, Undoped n-type Cu2O: Fact of fiction?, Journal of Physical Chemistry Letters, 1, 2582 (2010) doi:10.1021/jz100962n
    1. D. O. Scanlon and G. W. Watson, Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis, Applied Physics Letters, 97, 131904 (2010) doi:10.1063/1.3491179
    1. J. P. Allen, D. O. Scanlon, and G. W. Watson, Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory, Physical Review B, 81, 161103(R) (2010) doi:10.1103/PhysRevB.81.161103
    1. D. O. Scanlon, G. W. Watson, D. J. Payne, G. R. Atkinson, R. G. Egdell and D. S. Law, Theoretical and Experimental Study of the Electronic Structures of MoO3 and MoO2, Journal of Physical Chemistry C, 114, 4636 (2010) doi:10.1021/jp9093172
    1. D. O. Scanlon, K. G. Godinho, B. J. Morgan, and G. W. Watson, Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights, Journal of Chemical Physics, 132, 024707 (2010) doi:10.1063/1.3290815
    1. K. G. Godinho, J. J. Carey, B. J. Morgan, D. O. Scanlon and G. W. Watson, Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles, Journal of Materials Chemistry, 20, 1086 (2010) doi:10.1039/b921061j

2009

    1. D. Shin, J. S. Ford, D. J. Payne, T. Arnold, D. J. Aston, R. G. Egdell, K, G. Godinho, D. O. Scanlon, B. J. Morgan, G. W. Watson, E. Mugnier, C. Yaicle, A. Rougier, L. Colakerol, P. A. Glans, L. F. J. Piper and K. E. Smith, Comparitive study of bandwidths in copper delafossites from x-ray emission spectroscopy, Physical Review B, 80, 233105 (2009) doi:10.1103/PhysRevB.80.233105
    1. D. O. Scanlon and G. W. Watson, (Cu2S2)(Sr3Sc2O5): A layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A theoretical Analysis, Chemistry of Materials, 21, 5435 (2009) doi:10.1021/cm902260b
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      • Featured on the cover of Chemistry of Materials
    1. D. O. Scanlon, A. Walsh and G. W. Watson, Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis, Chemistry of Materials, 21, 4568 (2009) doi:10.1021/cm9015113
    1. D. O. Scanlon, B. J. Morgan, G. W. Watson and A. Walsh, Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment, Physical Review Letters, 103, 096405 (2009) doi:10.1103/PhysRevLett.103.096405
    1. D. O. Scanlon, B. J. Morgan and G. W. Watson, Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA + U, Journal of Chemical Physics, 131, 124703 (2009) doi:10.1063/1.3231869
    1. P. R. L. Keating, D. O. Scanlon, and G. W. Watson, Intrinsic ferromagnetism in CeO2: dispelling the myth of vacancy site localization mediated superexchange, Journal of Physics: Condensed Matter, 21, 405502 (2009) doi:10.1088/0953-8984/21/40/405502
    1. D. O. Scanlon, N. M Galea, B. J. Morgan and G. W. Watson,Reactivity on the (110) Surface of Ceria: A GGA plus U Study of Surface Reduction and the Adsorption of CO and NO2, Journal of Physical Chemistry C, 113, 11095-11103, (2009) doi:10.1021/jp9021085
    1. B. J. Morgan, D. O. Scanlon and G. W. Watson, Small polarons in Nb- and Ta-doped rutile and anatase TiO2, Journal of Materials Chemistry, 19, 5175-5178 (2009) doi:10.1039/B905028K
    1. B. J. Morgan, D. O. Scanlon and G. W. Watson, The Use of the `+U’ Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO2 and TiO2, and Li-doping of MgO, E-journal of Surface Science and Nanotechnology, 7, 389-394 (2009) doi:10.1380/ejssnt.2009.389
    1. T. Arnold, D. J. Payne, A. Bourlange, J. P. Hu, R. G. Egdell, L. F. J. Piper, L. Colakerol, A. De Masi, P. A. Glans, T. Learmonth, K. E. Smith, J. Guo, D. O. Scanlon, A. Walsh, B. J. Morgan and G. W. Watson, X-ray spectroscopic study of the electronic structure of CuCrO2, Physical Review B, 79, 075102 (2009) doi:10.1103/PhysRevB.79.075102
    1. N. M. Galea, D. O. Scanlon, B. J. Morgan, and G. W. Watson, A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption, Molecular Simulation 35, 577-583 (2009) doi:10.1080/08927020802707001
    1. D. O. Scanlon, A. Walsh, B. J. Morgan and G. W. Watson, Competing defect mechanisms and hydrogen adsorption on Li-doped MgO low index surfaces: A DFT+U study, E-journal of Surface Science and Nanotechnology, 7, 395-404 (2009)
      doi:10.1380/ejssnt.2009.395
    1. N. M. Galea, D. O. Scanlon, P. Martin and G. W. Watson, Testing Interatomic Potentials for QM/MM Embedded-Cluster Calculations on Ceria Surfaces, E-journal of Surface Science and Nanotechnology, 7, 413-420 (2009) doi:10.1380/ejssnt.2009.413
    1. D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson, D. J. Payne, R. G. Egdell, Effect of Cr substitution on the electric structure of CuAl1-xCrxO2, Physical Review B, 79, 035101 (2009) doi:10.1103/PhysRevB.79.035101

2008

    1. D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson, An ab initio study of reduction of V2O5 through the formation of oxygen vacancies and Li intercalation, Journal of Physical Chemistry C, 112, 9903-9911 (2008) doi:10.1021/jp711334f

2007

    1. D. O. Scanlon, A. Walsh, B. J. Morgan, M. Nolan, J. Fearon, G. W. Watson, Surface sensitivity in Li-doping of MgO: A density functional theory study with correction for on-site coulomb interactions, Journal of Physical Chemistry C, 111, 7971-7979, (2007) doi:10.1021/jp070200y