Publications

Submitted

    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, ? , Submitted (2017)
    1. A. M. Alotaibi, S. Sathasivam, A. Kafizas, B. A. D. Williamson, J. Bukeridge. D. O. Scanlon, S. P. Nair J. R. Durrant and I. P. Parkin, C-doped ABX Thin Films: Elucidating the Enhanced Photoactivity through theory and experiment , ? , Submitted (2017)
    1. A. M. Alotaibi, S. Sathasivam, A. Kafizas, B. A. D. Williamson, C. Sotelo-Vasquez D. O. Scanlon, and I. P. Parkin, Chemical Vapor Deposition of Photocatalytically Active Pure ABX Thin films , ? , Submitted (2017)
    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 C-doped ABX Thin Films as a Multifunctional Layer through Theory and Experiment , ? , Submitted (2017)
    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, Understanding the Doping Effect of AXBY Photoanodes with Nanohybrid Metal Oxide Overlayers for Efficient and Stable Photoelectrochemical Water Splitting. , ? , Submitted (2017)
    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 AB , ? , Submitted (2017)
    1. P. K. Das, J, Slawinska, I. Vobornik, J. Fujii, A. Regoutz, J. M. Kahk, D. O. Scanlon, B. J. Morgan, C. McGuiness, G. Rossi, E, Plekhanov, D, Di Sante, S. Picozzi, R.-S. Chen, W. R. Branford, G. Pannaccione, and D. J. Payne, The role of spin-orbit coupling in the electronic structure of large spin Hall material IrO2, ? , Submitted (2017) doi: arXiv
    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 ABCX for solar cell applications, ? , Submitted (2017)
    1. M. J. Powell, B. A. D. Williamson, S.-Y. Baek, J. Manzi, D. B. Potter, D. O. Scanlon and C. J. Carmalt, A-doped BCx Thin Films with Excellent Optical and Electrical Properties for Transparent Conducting Oxide Applications, ? , Submitted (2017)
    1. J.M. Kahk, J. Laverock, C.G. Poll, Ting-Yi Su, Vedran Jovic, K. E. Smith, D. O. Scanlon, B. J. Morgan, E. Plekhanov, S. Picozzi, G. Panaccione, and D.J. Payne, Final State Lifetime Effects in Resonant Inelastic X-ray Scattering and Other Spectroscopies: a Case Study of IrO2., ? , Submitted (2017)

2017

    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 , Accepted (2017)
    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 , Accepted (2017)
    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 , Accepted (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. 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