{"id":14,"date":"2014-05-16T09:49:00","date_gmt":"2014-05-16T09:49:00","guid":{"rendered":"http:\/\/davidscanlon.com\/?page_id=14"},"modified":"2026-08-20T22:04:34","modified_gmt":"2026-08-20T22:04:34","slug":"publications","status":"publish","type":"page","link":"https:\/\/davidscanlon.com\/?page_id=14","title":{"rendered":"Publications"},"content":{"rendered":"
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Submitted <\/a><\/h3>\n
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    1. G. Zhang, Y. Yao, K. B. Spooner, J. Yin, D. Han, D. O. Scanlon<\/b><\/span>, and L. Zhang, SAGE-Net: Semantics-Augmented Geometric Encoder for Material Property Prediction, ?<\/i>, Submitted (2026) arXiv<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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        1. C. Kaewmeechai, Y. Streit, G. E. H. Smith, A. Regoutz, M. Chiova, L. P. H. Jeurgens, D. O. Scanlon<\/b><\/span>, and C. Cancellieri, Understanding the Valence Band Evolution from Amorphous to Crystalline TiO2<\/sub>: A Combined Experimental and First-Principles Study, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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            1. A. Jimenez-Arguijo, S. R. Kavanagh, A. G. Squires,C. Lopez-Alvarez, I. Mosquera-Lois, A. Walsh, C. Cazorla, Z. J. Li-Kao, D. O. Scanlon<\/b><\/span>, and K. P. McKenna, Bridging First-Principles Defects and Photovoltaic Efficiency in Selectively Contacted CdTe for Predictive Solar Cell Modeling, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                1. Z. Sun, M. V. Carroll, Y. Chen, P. P. Russell, R. Claes, A. G. Squires, D. O. Scanlon<\/b><\/span> and R. L. Brutchey, Dimension-Controlled A3\u2013y<\/sub>By<\/sub>CD4\u2013x<\/sub>Sex<\/sub> (B = K, Rb, Cs) via Soft Chemistry for Tunable Solar Absorbers, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                    1. R. Claes, P. P. Russell, A. G. Squires, and D. O. Scanlon<\/b><\/span>, Optimizing the Thermoelectric Performance of the Earth-Abundant Layered Phosphide BaCuP through Defect Engineering, ?<\/i>, Submitted (2026) ChemRxiv<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                        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<\/b><\/span> and T. D. Veal, The Role of Sb 5s2<\/sup> Lone Pairs on the Electronic Structure of Sb-Chalcogenides (Sb2<\/sub>O3<\/sub>, Sb2<\/sub>S3<\/sub>, Sb2<\/sub>Se3<\/sub>, Sb2<\/sub>Te3<\/sub>), ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                            1. K. Li, R. Claes, A. G. Squires and D. O. Scanlon<\/b><\/span>, Resonant Doping in Binary Sb(V)-oxide AX<\/sub>BY<\/sub> for High-Mobility Transparent Conductors, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                1. N. Spiesshofer, T. Jones, S. M. Sibug Torres, Z. Sztranyovszky, C. Todd, S. Zhu, Y. Roh, R. Arul, A. G. Squires, I. Q. Lin, A. Demtriadou, D. O. Scanlon<\/b><\/span>, V. Lindo, J. J. Baumberg, Assessing both electrochemical SEIRA and SERS from ultrasensitive metamaterials for enhanced molecular identification, ?<\/i>, Submitted (2026) arXiv<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                    1. S. Hu, K. B. Spooner, D. Han, D. O. Scanlon<\/b><\/span>, and D. J. Singh, Ultralow thermal conductivity in antiperovskite AX<\/sub>BC induced by non\u2013rigid [A6<\/sub>C] octahedra and strong anharmonicity, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                        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<\/b><\/span>, and T. D. Veal, Resonant XX Doping for High-Mobility In2<\/sub>O3<\/sub>-Based Conductors with Enhanced Near-Infrared Transparency, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                            1. C. Zhang, J. Recatala-Gomez, Z. Aabdin, Y. Jiang, L. Jiang, S. Y. Tan, H. Liu, Y. Qian, C. J. J. Lee, S. Hachmioune, V. Taneja, A. Sng, P. Kumar, H. Dai, Z. Lin, W. W. Tjiu, F. Wei, Q. She, D. V. Maheswar Repaka, D. O. Scanlon<\/b><\/span>, K. Biswas, Y. K. Hoh, and K. Hippalgaonkar, Direct Joule-Heated Non-Equilibrium Synthesis Enables High Performing Thermoelectrics , ?<\/i>, Submitted (2026)<\/li>\n

                                              arXiv<\/a>\n<\/ol>\n<\/li>\n<\/ol>\n

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                                                1. K. Li, A. G. Squires and D. O. Scanlon<\/b><\/span>, Scandium as a High Mobility, Resonant Dopant for Transparent Conducting Oxide ABX<\/sub>CY<\/sub>, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                    1. L. A. H. Jones, W Rahim, J. E. N. Swallow, N. Fleck, A. Regoutz, P. T. Thakur, T.-L. Lee, D. O. Scanlon<\/b><\/span>, T. D. Veal and V. R. Dhanak, Electronic Structure and Band Alignment of AB2<\/sub> and AC2<\/sub>, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                        1. P. P. Russell, K. Li, R. Claes, A. G. Squires and D. O. Scanlon<\/b><\/span>, Computational Prediction of Y-doped Cd2<\/sub>Sb2<\/sub>O7<\/sub> as a Competitive n-type Transparent Conducting Oxide, ?<\/i>, Submitted (2026) ChemRxiv<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                            1. M. J. Brady, H. Gluck, J. L. Andrews, E. Truong, A. G. Squires, I. P. Oyekunle, R. C. Monger, W. C. Zeier, Y.-Y. Yu, B. J. Morgan, D. O. Scanlon<\/b><\/span>, and B. C. Melot, High Defect Formation Energies Limit Ionic Conductivity in Fluoride Garnets, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                1. L. D. Salzer, C. Christense, A. G. Squires, A. G. Manche, C. Y. Gervais, D. Lustig, D. O. Scanlon<\/b><\/span>, A. L. Prieto, J. R. Neilson, and J. B. Sambur, DFT Reveals Why Mo Substitution Enables Multi-Electron Redox in Wadsley-Roth AW<\/sub>BX<\/sub>CY-X<\/sub>DZ<\/sub>, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                    1. L. Zhang, W. Ji, L. Yin, X. Hou, B. Wang, R. Wang, S. Booth, B. Johnston, A. Menon, S. A. Cussen, L. F. J. Piper, G. Shuck, D. SMirbnov, A. Makarova, E. J. Berg, S. Lapidus, M. Mazumder, A. G. Squires, D. O. Scanlon<\/b><\/span>, X. Zhang and N. Tapia-Ruiz, Oxygen dimers in spinel cathode materials for high voltage lithium-ion batteries, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                        1. M. J. Smiles, S. R. Kavanagh, C. H. Don, T. P. Shalvey, P. K. Thakur, T.-L. Lee, J. D. Major, D. O. Scanlon<\/b><\/span>, and T. D. Veal, Band gap and band alignments of AX<\/sub>BY<\/sub>CZ<\/sub> solar cells, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                            1. M. J. Brady, J. L. Andrews, E. Truong, A. G. Manche, S. M. Battey, D. O. Scanlon<\/b><\/span>, Y.-Y. Hu and B. C. Melot, Defect-Limited Li-ion Conductivity in the Vacancy-Ordered Postspinel AX<\/sub>BY<\/sub>CZ<\/sub>, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                1. K. B. Spooner, G. Zhao, F. Ren, T. Chau, W. Schnick, D. O. Scanlon<\/b><\/span>, D. Han and L. Zhang, Introducing the Imide-Group to Design A-site Ordered Multinary Nitride Antiperovskite Derivatives for Photovoltaics”, ?<\/i>, Submitted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                  2026 <\/a><\/h2>\n
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                                                                                    1. F. Ren, K. B. Spooner, D. Han, H. Ebert, and D. O. Scanlon<\/b><\/span>, Thiocyanate Ligands Induce a Tradeoff between Carrier Transport and Nonradiative Relaxation through Halide Tuning in Two-Dimensional Lead Halide Perovskites, The Journal of Physical Chemistry Letters<\/i>, Accepted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                        1. R. Claes, K. Li, A. G. Squires and D. O. Scanlon<\/b><\/span>, Screening ASb2<\/sub>O6<\/sub> (A = Mg, Ca, Sr, Ba, Cd) for High Performance Transparent Conducting Oxides, Chemistry of Materials<\/i>, 38<\/b> 6698 (2026) doi: 10.1021\/acs.chemmater.6c00854
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                                                                                            1. N. Lee, M. Sojka, A. La, S. Sharma, S. R. Kavanagh, D. Ahn, D. O. Scanlon<\/b><\/span>, and J. Brgoch, Data-Driven Discovery of Ce3+<\/sup>-Activated Phosphors with Target Excitation Energies for Solid-State Lighting, ACS Applied Materials & Interfaces<\/i>, 18<\/b> 32921 (2026) doi: 10.1021\/acsami.6c07772
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                                                                                                1. S. R. Lane, D. C. Asebiah, A. G. Squires, D. O. Scanlon<\/b><\/span>, O. G. Reid and J. R. Neilson, Iodine Close Packing in Hybrid Halide Bismuth(III) and Antimony(III) Semiconductors: (NH3<\/sub>(CH2<\/sub>)7<\/sub>NH3<\/sub>)2<\/sub>Bi2<\/sub>I10<\/sub> and (NH3<\/sub>(CH2<\/sub>)7<\/sub>NH3<\/sub>)2<\/sub>Sb2<\/sub>I10<\/sub>, Inorganic Chemistry<\/i>, 65<\/b> 13636 (2026) doi: 10.1021\/acs.inorgchem.6c01909<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                    1. J. Leifeld, A. C. Parsons, A. Morscher, X. Martinez de Irujo-Labalde, M. A. Kraft, O. G. Soulas, B. Samanta, W. Zielasko, N. Yadav, N. Jalarvo, B. V. M. Rodrigues, A. Slabon, P. Adelhelm, M. R. Hansen, D. O. Scanlon<\/b><\/span>, W. G. Zeier and A. G. Squires, Disorder-driven fast Na+<\/sup> transport: From crystalline to amorphous networks in the mixed-anion NaTaOx<\/sub>Cl6\u22122x<\/sub> oxychlorides, Advanced Energy Materials<\/i>, 16<\/b> e70977 (2026) doi: 10.1002\/aenm.70977<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                        1. M. Shymanovich, A. G. Squires, J. Brgoch, and D. O. Scanlon<\/b><\/span>, Disorder Tolerance in LED Phosphor Host CaAlSiN3<\/sub>: Correlated Cation Disorder with Minimal Electronic Penalty, Chemistry of Materials<\/i>, 38<\/b> 7179 (2026) doi: 10.1021\/acs.chemmater.6c00669
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                                                                                                            1. S.-W. Yoo, D. O. Scanlon<\/b><\/span>, H. J. Park and Y.-S. Choi, Resolving conflicting interpretations of halogen-doped Li7<\/sub>P3<\/sub>S11<\/sub> solid
                                                                                                              \nelectrolytes: atomistic insights from Li and polyhedral dynamics, Journal of Materials Chemistry A<\/i>, 14<\/b> 18878 (2026)                                                                                                               doi: 10.1039\/D5TA10403C<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                1. S. Bi, K. Brlec, A. G. Squires, and D. O. Scanlon<\/b><\/span>, Computational Investigation of the Thermoelectric Performance of Environmentally Friendly and Earth-Abundant SrZn2<\/sub>S2<\/sub>O, ACS Applied Energy Materials<\/i>, 9<\/b> 1891 (2026) doi: 10.1021\/acsaem.5c03742<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                    1. C. Lopez, S. R. Kavanagh, P. Ben\u00edtez, E. Saucedo, A. Walsh, D. O. Scanlon<\/b><\/span> and C. Cazorla, Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cell, Chemistry of Materials<\/i>, 38<\/b> 2893 (2026) doi: \/10.1021\/acs.chemmater.5c03275<\/a> <\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                        1. R. S. Nielsen, A. G. Medaille, A. Torrens, O. Segura-Blanch, S. R. Kavanagh, D. O. Scanlon<\/b><\/span>, A. Walsh, E. Saucedo, M Placidi, and M. Dimitrievska, Temperature-dependent Photoluminescence and Raman Spectroscopy of Selenium Thin Film Solar Cells, Small Methods<\/i>, 10<\/b> e01841 (2026) doi: 10.1002\/smtd.202501841<\/a> <\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                            1. J. Li, L. Zhao, S. Das, K. D Jones, J. R Fitzpatrick, L. R Johnson, D. O. Scanlon<\/b><\/span>, and N. Tapia-Ruiz, Na-Nafion-Driven SEI Modulation Enables Ultrafast Sodium Storage in Hard Carbon Anodes, EES Batteries<\/i>, Accepted (2026)<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                1. T. P. Shalvey, T. D. C. Hobson, F. Herklotz, R. Kaupmees, A. A. Almushawwah, B. G. Lewis, C. H. Don, S. R. Kavanagh, D. O. Scanlon<\/b><\/span>, V. Dhanak, M. Grossberk-Kuusk, E. Lavrov, K. Durose and J. D. Major, Cadmium and Zinc doped p-type Sb2<\/sub>Se3<\/sub> single crystals and solar cells, Advanced Energy and Sustainability Research<\/i>, 7<\/b> e202500386 (2026) doi: 10.1002\/aesr.202500386<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                    1. A. G. Squires, S. R. Kavanagh, A. Walsh and D. O. Scanlon<\/b><\/span>, Guidelines for robust and reproducible point defect simulations in crystals, Nature Review Materials<\/i>, (2026) doi: 10.1038\/s41578-025-00879-y<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                        1. S. M. Sibug-Torres, M. Niihori, E. Wyatt, R. Arul, N. Spiesshofer, T. Jones, D. Graham, B. de Nijs, O. A Scherman, R. R. Rao, M. P Ryan, A. G. Squires, C. N. Savory, D. O. Scanlon<\/b><\/span>, A. Daaoub, S. Sangtarash, H. Sadeghi, J. J Baumberg, Transient Au-Cl adlayers modulate the surface chemistry of gold nanoparticles during redox, Nature Chemistry<\/i>, 18<\/b> 294 (2026) doi: 10.1038\/s41557-025-01989-4<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                          2025 <\/a><\/h2>\n
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                                                                                                                                            1. T. Song, A. Manche, D. Xie, B. Liu, C. Wu, B. Dong, R, Malakauskaite, M. Ovhal, D. O. Scanlon<\/b><\/span> and E. Kendrick, Breaking the Durability\u2013Power Trade-Off: Boron-Directed Faceted O3 Cathodes for High-Rate Sodium-Ion Batteries, Advanced Energy Materials<\/i>, e05657 (2025) doi: 10.1002\/aenm.202505657<\/a> <\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                1. R. Claes, A. G. Squires and D. O. Scanlon<\/b><\/span>, Establishing Doping Limits for ZnGa2<\/sub>O4<\/sub> for Ultra Wide Band Gap Semiconductor Applications, ACS Applied Materials & Interfaces<\/i>, 17<\/b> 69659 (2025) doi: 10.1021\/acsami.5c19146<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                    1. S. Bi, C. N. Savory, A. G. Squires, D. Han, K. B. Spooner, and D. O. Scanlon<\/b><\/span>, Excellent Thermoelectric Performance of Bi2<\/sub>MO4<\/sub>Cl (M = Y, La, and Bi) Derived from Ultra-Low Lattice Thermal Conductivity, Journal of Materials Chemistry A<\/i>, 13<\/b> 35507 (2025) doi: 10.1039\/D5TA05523G<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                        1. B. I. J. Johnston, S. Bolloju, S. W. T. Price, A. G. Squires, L. Ganeshkumar, M. Ans, N. Simrit Kaur, I. McClelland, S. Booth, A. M. Beale, S. D. M. Jaques, A. Menon, D. O. Scanlon<\/b><\/span>, L.F.J. Piper, and S. A. Cussen, Enhanced cycling stability of LiNiO2<\/sub> cathodes through a Mg\/W dual-cation modification strategy, Journal of Materials Chemistry A<\/i>, 13<\/b> 39077 (2025) doi: 10.1039\/D5TA05316A<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                            1. A. Kumar, A. Akbar, S. R. Kavanagh, D. O. Scanlon<\/b><\/span>, and J. Brgoch, Machine Learning-Assisted Discovery of Cr3+<\/sup>-based NIR Phosphors, Chemistry of Materials<\/i>, 37<\/b> 7762 (2025) doi: 10.1021\/acs.chemmater.5c01208<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                1. J. A. Newnham, A. C. Parsons, A. G. Squires, M. A. Kraft, D. O. Scanlon<\/b><\/span>, and W. G. Zeier, Progress and Challenges in LiMOCl4<\/sub> and NaMOCl4<\/sub> Oxyhalide Solid Electrolytes for Solid State Batteries, Advanced Energy Materials<\/i>, 15<\/b> e04067 (2025) doi: 10.1002\/aenm.202504067<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                    1. C. Lopez, S. R. Kavanagh, P. Benitez, E. Saucedo, A. Walsh, D. O. Scanlon<\/b><\/span>, and C. Cazorla, Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers, ACS Energy Letters<\/i>, 10<\/b> 3562 (2025) doi: 10.1021\/acsenergylett.5c01267<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                        1. F. Wolf, T. Chau, D. Han, K. B. Spooner, M. Righetto, P. Dorflinger, S. Wang, R. Guntermann, R. Hooijer, D. O. Scanlon<\/b><\/span>, H. Ebert, V. Dyakonov, L. M. Herz, and T. Bein, Oriented naphthalene-O-propylammonium based (NOP)4<\/sub>AuB<\/i>III<\/sup>I8<\/sub> (B<\/i> = Au, Bi, Sb) Ruddlesden-Popper Two-Dimensional Gold Double Perovskite Thin Films Featuring High Charge Carrier Mobility, Journal of the American Chemical Society<\/i>, 147<\/b> 16992 (2025) doi: 10.1021\/jacs.5c01102<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                            1. R. Claes, D. O. Scanlon<\/b><\/span>, G.-M. Riganese and G. Hautier, First-Principles Understanding of Hole Mobility and Intrinsic Transport Mechanisms in Sn(II) Oxides, Journal of Materials Chemistry C<\/i>, 13<\/b> 14539 (2025) doi: 10.1039\/D5TC01708D<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                1. H. J. Ko, M. H. Cho, H.-K. Kim, D. O. Scanlon<\/b><\/span>, H. J. Park and Y.-S. Choi, Li-ion transport kinetics of Li10<\/sub>GeP2<\/sub>S12<\/sub> solid electrolyte and its response to isovalent cation substitutions: Density functional theory and machine-learning-assisted molecular dynamics study, Journal of Alloys and Compounds<\/i>, 1027<\/b> 180614 (2025) doi: 10.1016\/j.jallcom.2025.180614<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                    1. S. R. Kavanagh, R. S. Nielsen, J. L. Hansen, R. S. Davidsen, O. Hansen, A. E. Samli, P. C. K. Vesborg, D. O. Scanlon<\/b><\/span>, and A. Walsh, Intrinsic Point Defect Tolerance in Selenium for Indoor and Tandem Photovoltaics, Energy & Environmental Science<\/i>, 18<\/b> 4431 (2025) doi: 10.1039\/D4EE04647A<\/a><\/li>\n<\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                        1. D. C. Asebiah, R. Klein, A. Nicolson, S. R. Kavanagh, D. O. Scanlon<\/b><\/span>, O. G. Reid, and J. R. Neilson, (NH3<\/sub>(CH2<\/sub>)7<\/sub>NH3<\/sub>)2<\/sub>Sn3<\/sub>I10<\/sub> a vacancy-ordered 3D tin(II) perovskite-derived semiconductor, Chemistry of Materials<\/i>, 37<\/b> 1983 (2025) doi: 10.1021\/acs.chemmater.4c03411<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                            1. M. A. Cassingham, S. N. S. Lamahewage, Y. G. Goh, A. G. Squires, A. Ponnekanti, S. Karabadjakyan, A. Wapner, P. I. Djurovich, D. O. Scanlon<\/b><\/span>, A. J. Rossini, M. E. Thompson, and B. C. Melot, Ordered Cationic Mixing in Novel 1D Organic-Inorganic Hybrid, Chemistry of Materials<\/i>, 37<\/b> 2418 (2025) doi: 10.1021\/acs.chemmater.4c02364<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                1. H. McKeever, N. Kapuria, A. Nicolson, D. O. Scanlon<\/b><\/span>, K. M. Ryan, and S. Singh, Ligand Assisted Colloidal Synthesis of Alkali Metal-based Ternary Chalcogenide: Nanostructuring and Phase Control in Na-Cu-S System, Nano Letters<\/i>, 25<\/b> 4652 (2025) doi: 10.1021\/acs.nanolett.4c04257<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                    1. R. Claes and D. O. Scanlon<\/b><\/span>, New Insights into the Intrinsic Transport Properties\u00a0of Sb2<\/sub>O5<\/sub> and ZnSb2<\/sub>O6<\/sub>, Physica Status Solidi: Rapid Research Letters<\/i>, 19<\/b> 2400399 (2025) doi: 10.1002\/pssr.202400399<\/a> <\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                        1. J. Hu, A. G. Squires, J. Kondek, M. J. Johnson, A. B. Youd, P. Vadhva, P. Paul, P. J. Withers, M. Di Michiel, D. S. Keeble, M. R. Hansen, D. O. Scanlon<\/b><\/span>, and A. J. Rettie, Enabling ionic transport in Li3<\/sub>AlP2<\/sub> the roles of defects and disorder, Journal of Materials Chemistry A<\/i>, 13<\/b> 6427 (2025) doi: 10.1039\/D4TA04347B<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                            1. S. F. Linnell, Y.-S. Choi, Y. Liao, I. M. Pateli, A. B. Naden, J. T. S. Irvine, R. A. House, D. O. Scanlon<\/b><\/span>, and A. R. Armstrong, Optimisation of a P3 phase with superior anion redox reversibility, Journal of Materials Chemistry A<\/i>, 13<\/b> 5017 (2025) doi: 10.1039\/D4TA07963A<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                1. Y. Fu, H. Lohan, M. Righetto, Y.-T. Huang, S. R. Kavanagh, C.-W. Cho, S. J. Zelewski, Y. W. Woo, H. Demetriou, M. A. McLachlan, S. Heutz, B. A. Piot, D. O. Scanlon<\/b><\/span>, A. Rao, L. M. Herz, A. Walsh, and R. L. Z. Hoye, Factors Enabling Delocalized Charge-Carriers in Pnictogen-Based Solar Absorbers: In-depth Investigation into CuSbSe2<\/sub>, Nature Communications<\/i>, 16<\/b> 65 (2025) doi: 10.1038\/s41467-024-55254-2<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                    1. Y. Yao, D. Han, K. B. Spooner, X. Jia, H. Ebert, D. O. Scanlon<\/b><\/span>, and H. Oberhofer, Adapting Explainable Machine Learning to Study Mechanical Properties of Two-Dimensional Hybrid Halide Perovskites, Advanced Functional Materials<\/i>, 35<\/b> 2411652 (2025) doi: 10.1002\/adfm.202411652<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                      2024 <\/a><\/h2>\n
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                                                                                                                                                                                                                        1. Z. Malik, L. Kemp, B. F. Grosso, D. W. Davies, D. O. Scanlon<\/b><\/span>, and G. Hyett, Transport properties of doped wide band gap layered oxychalcogenide semiconductors Sr2<\/sub>GaO3<\/sub>CuCh, Sr2<\/sub>ScO3<\/sub>CuCh and Sr2<\/sub>InO3<\/sub>CuCh (Ch = S or Se), Chemistry of Materials<\/i>, 36<\/b> 11326 (2024) doi: 10.1021\/acs.chemmater.4c02760<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                            1. Z. Malik, S. Broadley, S. J. C. Herkelrath, D. W. Newbrook, Z. A. Gal, J. N. Blandy, J. Hadermann, D. W. Davies, R. D. Smyth, D. O. Scanlon<\/b><\/span>, R. Huang, S. J. Clarke, and G. Hyett, Observation and enhancement through alkali metal doping of p-type conductivity in the layered oxyselenides Sr2<\/sub>ZnO2<\/sub>Cu2<\/sub>Se2<\/sub> and Ba2<\/sub>Zn1-x<\/sub>O2-x<\/sub>Cu2<\/sub>Se2<\/sub>, Journal of Materials Chemistry C<\/i>, 12<\/b> 17574 (2024) doi: 10.1039\/D4TC02458C<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                1. D. Asebiah, E. Mozur, A. Koegel, A. Nicolson, S. R. Kavanagh, D. O. Scanlon<\/b><\/span>, O. Reid, and J. R. Neilson, Defect-Limited Mobility and Defect Thermochemistry in Mixed A-cation Tin Perovskites: (CH3<\/sub>NH3<\/sub>)1-x<\/sub>Csx<\/sub>SnBr3<\/sub>, ACS Applied Energy Materials<\/i>, 7<\/b> 7992 (2024) doi: 10.1021\/acsaem.4c01708<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                    1. J. C. Blakesley, R. S. Bonilla, M. Freitag, A. M. Ganose, N. Gasparini, P. Kaienburg, G. Koutsourakis, J. D. Major, J. Nelson, N. K. Noel, B. Roose, J. S. Yun, S. Aliwell, P. P. Altermatt, T. Ameri, A. Armin, D. Bagnis, J. Baker, H. Beath, M. Bellanger, P. Berrouard, J. Blumberger, S. A. Boden, H. Bronstein, M. J. Carnie, C. Case, F. A. Castro, Y.-M. Chang, E. Chao, T. M. Clarke, G. Cooke, P. Docampo, K. Durose, J. R. Durrant, M. R. Filip, R. H. Friend, J. M. Frost, E. A. Gibson, A. J. Gillett, P. Goddard, S. N. Habisreutinger, M. Heeney, A. D. Hendsbee, L. C. Hirst, M. S. Islam, I. Jayawardena, M. B. Johsnoton, M. Kauer, J. Kettle, J.-S. Kim, D. Lamb, D. Lidzey, J. Lim, R. MacKenzie, N. Mason, I. McCulloch, K. P. McKenna, S. B. Meier, P. Meredith, G. Morse, J. D. Murphy. C. Nickling, P. Ortega-Arriaga, T. Osterberg, J. B. Patel, A. Peaker, M. Riede, M. Rush, J. W. Ryan, D. O. Scanlon<\/b><\/span>, P. Skabara, F. So, H. J. Snaith, L. Steier, J. Tiesbrummel, A. Troiso, C. Underwood, K. Walzer, T. Watson, J. M. Walls, A. Walsh, L. D. Whalley, B. Winchester, S. D. Stranks and R. L. Z. Hoye, Roadmap on Established and Emerging Photovoltaics for Sustainable Energy Conversion, Journal of Physics: Energy<\/i>, 6<\/b> 041501 (2024) doi: 10.1088\/2515-7655\/ad7404<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                        1. Y.-S. Choi, J. Jeong, Y. Lee, H. Ahn, D. O. Scanlon<\/b><\/span>, K. Y. Chung, and J.-C. Lee, Li-ion transport mechanisms in Ge\/Cl dual-doped Li10<\/sub>GeP2<\/sub>S12<\/sub> solid electrolytes: Synergistic insights from experimental structural characterization and machine-learning-assisted atomistic modeling, Carbon Energy<\/i>, e594<\/b> (2024)doi: 10.1002\/cey2.594<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                            1. A. G. Squires, L. Ganeshkumar, S. R. Kavanagh, C. N. Savory, D. O. Scanlon<\/b><\/span>, Oxygen dimerization as a defect-driven process in bulk LiNiO2<\/sub>, ACS Energy Letters<\/i>, 8<\/b> 4180 (2024) doi: 10.1021\/acsenergylett.4c01307<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                1. J. Zhang, Z. Yang, S. Kuang, Z. Zhang, S. Wei, J. Willis, T.-L. Lee, P. Mazzolini, O. Bierwagen, S. Chen, Z. Chen, D. Chen, H. Qi, D. O. Scanlon<\/b><\/span>, and K. H. L. Zhang, The electronic structure and surface band bending of Sn doped Ga2<\/sub>O3<\/sub> by hard X-ray photoemission spectra and ab initio calculations, Physical Review B<\/i>, 110<\/b> 115120 (2024) doi: 10.1103\/PhysRevB.110.115120<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                    1. W. Dou, K. B. Spooner, S. R. Kavanagh, M. Zhou, and D. O. Scanlon<\/b><\/span>, Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from from Sb2<\/sub>Si2<\/sub>Te6<\/sub> to Sc2<\/sub>Si2<\/sub>Te6<\/sub>, Journal of the American Chemical Society<\/i>, 146<\/b> 17679 (2024) doi: 10.1021\/jacs.4c01838<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                        1. X. Wang, S. R. Kavanagh, D. O. Scanlon<\/b><\/span>, and A. Walsh, Upper efficiency limit of Sb2<\/sub>Se3<\/sub> solar cells, Joule<\/i>, 8<\/b> 2105 (2024) doi: 10.1016\/j.joule.2024.05.004<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                            1. B. E. Murdock, J. Cen, A. G. Squires, S. R. Kavanagh, D. O. Scanlon<\/b><\/span>, L. Zhang, and N. Tapia-Ruiz, Extrinsic defect chemistry and charge distribution of high-voltage LiNi0.5-x<\/sub>Mx<\/sub>Mn1.5<\/sub>O4<\/sub> cathodes (M=Fe, Mg; x=0.05-0.2) is driven by cation deficiencies and impurity phase formation, Advanced Materials<\/i>, 36<\/b> 2400343 (2024) doi: 10.1002\/adma.202400343<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                1. S. Hachmioune, A. M. Ganose, M. B. Sullivan, and D. O. Scanlon<\/b><\/span>, Exploring the Thermoelectric Potential of MgB4<\/sub>: Electronic Band Structure, Transport Properties and Defect Chemistry, Chemistry of Materials<\/i>, 36<\/b> 6062 (2024) doi: 10.1021\/acs.chemmater.4c00584<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                    1. K. B. Spooner, M. Einhorn, D. W. Davies, and D. O. Scanlon<\/b><\/span>, ThermoParser: Streamlined Analysis of Thermoelectric Properties, Journal of Open Source Software<\/i>, 9<\/b> 6340 (2024) doi: 10.21105\/joss.06340<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                        1. S. R. Kavanagh, A. G. Squires, A. Nicolson, I. Mosquera-Lois, A. M. Ganose, B. Zhu, K. Brlec, A. Walsh, and D. O. Scanlon<\/b><\/span>, doped: Python toolkit for robust and repeatable charged defect supercell calculations, Journal of Open Source Software<\/i>, 9<\/b> 6433 (2024) doi: 10.21105\/joss.06433<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                            1. K. Li, S. R. Kavanagh, J Willis, and D. O. Scanlon<\/b><\/span>, Computational Prediction of an Antimony-based n-type Transparent Conducting Oxide: F-doped Sb2<\/sub>O5<\/sub>, Chemistry of Materials<\/i>, 36<\/b> 2907 (2024) doi: 10.1021\/acs.chemmater.3c03257<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                1. Y.-S. Choi, Y. Lee, H. Ann, J. Jeong, K. Y. Chung, D. O. Scanlon<\/b><\/span>, and J.-C. Lee, Exploring Dopant-Enhanced Ionic Conductivity of AgCl-Doped Li7<\/sub>P3<\/sub>S11<\/sub> Solid Electrolytes: Integrating Synchrotron Rietveld Analysis, DFT, and ANN-Based Molecular Dynamics Approaches, Carbon Energy<\/i>, e564<\/b> (2024)doi: 10.1002\/cey2.564<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                    1. B. Zhu, S. K. Kavanagh and D. O. Scanlon<\/b><\/span>, Easyunfold: A Python Package for Unfolding Electronic Band Structures, Journal of Open Source Software<\/i>, 9<\/b> 5974 (2024) doi: 10.21105\/joss.05974<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                        1. M. Elgaml, S. Dey, J. Cen, M. Avdeev, D. O. Scanlon<\/b><\/span>, C. P. Grey, S. J. Clarke, Controlling the superconductivity of Nb2<\/sub>Pdx<\/sub>S5<\/sub> via reversible Li intercalation, Inorganic Chemistry<\/i>, 63<\/b> 1151 (2024) doi: 10.1021\/acs.inorgchem.3c03524<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                            1. H. Bhatia, J. Guo, C. N. Savory, M. Rush, D. I. James, A. Dey, C. Chen, D.-K. Bu\u010dar, T. M. Clarke, D. O. Scanlon<\/b><\/span>, R. G. Palgrave and B. C. Schroeder, Exploring Bismuth coordination complexes as visible light absorbers: Synthesis, characterization and photophysical properties, Inorganic Chemistry<\/i>, 63<\/b> 416 (2024) doi: 10.1021\/acs.inorgchem.3c03290<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                1. D. Han, B. Zhu, Z. Cai, K. B. Spooner, S. S. Rudel, W. Shnick, T. Bein, D. O. Scanlon<\/b><\/span>, and H. Ebert, Discovery of multi-anion antiperovskites as promising thermoelectric materials by computational screening, Matter<\/i>, 7<\/b> 158 (2024) doi: 10.1016\/j.matt.2023.10.022<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                    1. Z. Liu, M. A. Haque, C. N. Savory, T. Liu, S. Matsuishi, O. Fenwick, D. O. Scanlon<\/b><\/span>, M. A. Zwijnenburg, D. Beran, and B. C. Schroeder, Controlling the thermoelectric properties of organo-metallic
                                                                                                                                                                                                                                                                                                      \ncoordination polymers through backbone geometry, Faraday Discussions<\/i>, 250<\/b> 377 (2024)                                                                                                                                                                                                                                                                                                       doi: 10.1039\/D3FD00139C<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                      2023 <\/a><\/h2>\n
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                                                                                                                                                                                                                                                                                                      1. \n
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                                                                                                                                                                                                                                                                                                        1. J. Willis, R. Claes, Q. Zhou, M. Giantomassi, G.-M; Riganese, G. Hautier, and D. O. Scanlon<\/b><\/span>, Limits to Hole Mobility and Doping in CuI, Chemistry of Materials<\/i>, 35<\/b> 8995 (2023) doi: 10.1021\/acs.chemmater.3c01628<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                            1. S Liga, S. R. Kavanagh, A. Walsh, D. O. Scanlon<\/b><\/span>, and G. Konstantatos, Mixed titanium\/tin vacancy-ordered double perovskites (Cs2<\/sub>Ti1-x<\/sub>Snx<\/sub>X6<\/sub>; X = I, Br), Journal of Physical Chemistry C<\/i>, 127<\/b> 21399 (2023) doi: 10.1021\/acs.jpcc.3c05204<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                1. J. Willis, K. B. Spooner and D. O. Scanlon<\/b><\/span>, On the Possibility of p-type Doping in Barium Stannate, Applied Physics Letters<\/i>, 123<\/b> 162103 (2023) doi: 10.1063\/5.0170552
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                                                                                                                                                                                                                                                                                                                    1. X. Wang, S. R. Kavanagh, D. O. Scanlon<\/b><\/span>, and A. Walsh, Four-electron Negative-U Vacancy Defects in Antimony Selenide, Physical Review B<\/i>, 108<\/b> 134102 (2023) doi: 10.1103\/PhysRevB.108.134102<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                        1. Y. Kumagai, S. R. Kavanagh, I. Suzuki, T. Omata, A. Walsh, D. O. Scanlon<\/b><\/span> and H. Morito, Alkali Mono-Pnictides: : A New Class of Photovoltaic Materials by Element Mutation, PRX Energy<\/i>, 2<\/b> 043002 (2023) doi: 10.1103\/PRXEnergy.2.043002<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                            1. B. F. Grosso, D. W. Davies, B. Zhu, A. Walsh, and D. O. Scanlon<\/b><\/span>, Accessible Chemical Space for Metal Nitride Perovskites, Chemical Science<\/i>, 14<\/b> 9175 (2023) doi: 10.1039\/D3SC02171H<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                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<\/b><\/span>, 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<\/sub> Thin Films, Nature Communications<\/i>, 14<\/b> 3638 (2023) doi: 10.1038\/s41467-023-39369-6<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                    1. Y.-S. Choi. H.-M. Lee, J.-Y. Moon, D. O. Scanlon<\/b><\/span> and J.-C. Lee, Achieving high capacity retention for SnS2<\/sub> anodes via the solvent-driven reversible conversion-alloying reactions, Energy Storage Materials<\/i>, 61<\/b> 102867 (2023) doi: 10.1016\/j.ensm.2023.102867<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                        1. P. A. Hyde, J. Cen, S. J. Cassidy, N. H. Rees, P. Holdship, R. I. Smith, B. Zhu, D. O. Scanlon<\/b><\/span> and S. J. Clarke, Lithium Intercalation into the Excitonic Insulator Candidate Ta2<\/sub>NiSe5<\/sub>, Inorganic Chemistry<\/i>, 62<\/b> 12027 (2023) doi: 10.1021\/acs.inorgchem.3c01510<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                            1. R. Lee, R. Quesada-Cabrera, J. Willis, A. Iqbal, I. P. Parkin, D. O. Scanlon<\/b><\/span> and R. G. Palgrave, Phase quantification of heterogeneous surfaces using DFT-fitted valence band photoemission spectra, ACS Advanced Materials & Interfaces<\/i>, 15<\/b> 39956 (2023) doi: 10.1021\/acsami.3c06638<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                1. A. T. Nicolson, S. R. Kavanagh, C. N. Savory, G. W. Watson and D. O. Scanlon<\/b><\/span>, Cu2<\/sub>SiSe3<\/sub> as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites, Journal of Materials Chemistry A<\/i>, 11<\/b> 14833 (2023) doi: 10.1039\/D3TA02429F<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                    1. A. G. Squires and D. O. Scanlon<\/b><\/span>, Understanding the limits to Short-range order Suppression in Many-Component Disordered Rock Salt Lithium-ion Cathode Materials, Journal of Materials Chemistry A<\/i>, 11<\/b> 13765 (2023) doi: 10.1039\/D3TA02088F<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                        1. K. Brlec, and C. N. Savory, and D. O. Scanlon<\/b><\/span>, Understanding the Electronic Structure of Y2<\/sub>Ti2<\/sub>O5<\/sub>S2<\/sub> for Green Hydrogen Production: A Hybrid-DFT and GW Study, Journal of Materials Chemistry A<\/i>, 11<\/b> 16776 (2023) doi: 10.1039\/D3TA02801A<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                            1. L. Herring Rodriguez, K. B. Spooner, M. Einhorn, and D. O. Scanlon<\/b><\/span>, Sr2<\/sub>Sb2<\/sub>O7<\/sub>: a novel earth abundant oxide thermoelectric, Journal of Materials Chemistry C<\/i>, 11<\/b> 9124 (2023) doi: 10.1039\/D3TC01003A<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                1. J. Cen, B. Zhu, and D. O. Scanlon<\/b><\/span>, Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction, Journal of Physics: Energy<\/i>, 5<\/b> 035005 (2023) doi: 10.1088\/2515-7655\/acdd9c<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                    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<\/b><\/span>, Interplay of static and dynamic disorder tunes the band gap of mixed-metal chalcohalide Sn2<\/sub>SbS2<\/sub>I3<\/sub>, Journal of the American Chemical Society<\/i>, 145<\/b> 12509 (2023) doi: 10.1021\/jacs.2c13336<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                        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<\/b><\/span>, V. R. Dhanak, K. Durose, T. D. Veal and J. D. Major, Multi-Phase Sputtered TiO2<\/sub>-Induced Current-Voltage Distortion
                                                                                                                                                                                                                                                                                                                                                                          \nin Sb2<\/sub>Se3<\/sub> Solar Cells, ACS Applied Materials & Interfaces<\/i>, 10<\/b> 2300238 (2023)                                                                                                                                                                                                                                                                                                                                                                           doi: 10.1002\/admi.202300238<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                            1. J. Cen, B. Zhu, S. R. Kavanagh, A. G. Squires, and D. O. Scanlon<\/b><\/span>, Cation Disorder Dominates the Defect Chemistry of High-Voltage LiMn1.5<\/sub>Ni0.5<\/sub>O4<\/sub> (LMNO) Spinel Cathodes, Journal of Materials Chemistry A<\/i>, 11<\/b> 13353 (2023) doi: 10.1039\/D3TA00532A<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                1. D. Broberg, K. Bystrom, S. Srivastava, D. Dahliah, N. Adamski, B. A. D. Willamson, A. Rowberg, L. Weston, M. Turiansky, D. O. Scanlon<\/b><\/span>, 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<\/i>, 9<\/b> 72 (2023) doi: 10.1038\/s41524-023-01015-6<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                    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<\/b><\/span>, 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<\/i>, 5<\/b> 021502 (2023) doi: 10.1088\/2515-7655\/acbf76<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                        1. A. G. Squires, D. O. Scanlon<\/b><\/span>, and B. J. Morgan, py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations, Journal of Open Source Software<\/i>, 8<\/b> 4962 (2023) doi: 10.21105\/joss.04962<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                            1. I. Mosquera-Lois, S. R. Kavanagh, A. Walsh, and D. O. Scanlon<\/b><\/span>, Identifying the Ground State Structures of Point Defects in Solids, npj Computational Materials<\/i>, 9<\/b> 25 (2023) doi: 10.1038\/s41524-023-00973-1<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                1. Y.-S. Choi, S. Rodrigues Costa, N. Tapia Ruiz, and D. O. Scanlon<\/b><\/span>, Intrinsic defects and their role in the phase transition of Na-ion anode Na2<\/sub>Ti3<\/sub>O7<\/sub>, ACS Applied Energy Materials<\/i>, 6<\/b> 484 (2023) doi: 10.1021\/acsaem.2c03466<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                  2022 <\/a><\/h2>\n
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                                                                                                                                                                                                                                                                                                                                                                                                    1. I. Mosquera-Lois, S. R. Kavanagh, A. Walsh, and D. O. Scanlon<\/b><\/span>, ShakeNBreak: Navigating the defect configurational landscape, Journal of Open Source Software<\/i>, 7<\/b> 4817 (2022) doi: 10.21105\/joss.04817<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                        1. S. Zhang, H. Xiao, B. Yang, Z. Liu, X Zu, D. O. Scanlon<\/b><\/span>, X. Wu, Q. Kong, B. Huang and L. Qiao, Emergent phenomena driven by ferroelectric polarization discontinuity in perovskite superlattice, Applied Physics Letters<\/i>, 121<\/b> 221601 (2022) doi: 10.1063\/5.0098699<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                            1. S. R. Kavanagh, C. N. Savory, S. M. Liga, G. Konstantatos, A. Walsh, and D. O. Scanlon<\/b><\/span>, Strongly-bound Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs2<\/sub>TiX6<\/sub>), Journal of Physical Chemistry Letters<\/i>, 13<\/b> 10965 (2022) doi: 10.1021\/acs.jpclett.2c02436<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                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<\/b><\/span>, A. Regoutz, T. D. Veal and V. R. DHanak, Electronic Structure and Band Alignment of Bulk Molybdenum Dichalcogenides (MoS2<\/sub>, MoSe2<\/sub>, and MoTe2<\/sub>) Journal of Physical Chemistry C<\/i>, Accepted (2022) doi: 10.1021\/acs.jpcc.2c05100<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                    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<\/b><\/span>, Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2<\/sub>O6<\/sub>, ACS Energy Letters<\/i>, 7<\/b> 3807 (2022) doi: 10.1021\/acsenergylett.2c01961<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                        1. J. Zhang, J. Willis, Z. Yang, Z. Sheng, L.-S. Wang, T.-L. Lee, L. Chen, D. O. Scanlon<\/b><\/span> and K. H. L. Zhang, Direct Determination of Bandgap Renormalization in Degenerately Doped Ultra-Wide Bandgap \u0392-Ga2<\/sub>O3<\/sub> Semiconductor, Physical Review B<\/i>, 106<\/b> 205305 (2022) doi: 10.1103\/PhysRevB.106.205305<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                            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<\/b><\/span>, 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<\/i>, 239<\/b> 375 (2022) doi: 10.1039\/D2FD90058K<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                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<\/b><\/span>, 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<\/i>, 239<\/b> 287 (2022) doi: 10.1039\/D2FD90057B<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                    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<\/b><\/span>, 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<\/i>, 239<\/b> 85 (2022) doi: 10.1039\/D2FD90055F<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                        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<\/b><\/span>, A. Walsh and R. L. Z. Hoye, Strong Absorption and Ultrafast Localisation in NaBiS2<\/sub> Nanocrystals with Microsecond Charge-Carrier Lifetimes, Nature Communications<\/i>, 13<\/b>, 4962 (2022) doi: 10.1038\/s41467-022-32669-3<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                            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<\/b><\/span>, and P. D. C. King, Orbital-selective Band Hybridisation at the Charge Density Wave Transition in Monolayer TiTe2<\/sub>, npj Quantum Materials<\/i>, 7<\/b>, 98 (2022) doi: 10.1038\/s41535-022-00508-9<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                                1. A. M. Ganose,D. O. Scanlon<\/b><\/span>, A. Walsh and R. L. Z. Hoye, The Defect Challenge for Wide-Bandgap Semiconductors, Nature Communications<\/i>, 13<\/b>, 4715 (2022) doi: 10.1038\/s41467-022-32131-4<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                                    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<\/b><\/span>, K. Durose, J. D. Major and T. D. Veal, P-type conductivity in Sn-doped Sb2<\/sub>Se3<\/sub>, Journal of Physics: Energy<\/i>, 4<\/b>, 045006 (2022) doi: 10.1088\/2515-7655\/ac91a6<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                                        1. K. Brlec, K. B. Spooner, J. M. Skelton, and D. O. Scanlon<\/b><\/span>, Y2<\/sub>Ti2<\/sub>O5<\/sub>S2<\/sub> – a promising n<\/i>-type oxysulphide for thermoelectric applications, Journal of Materials Chemistry A<\/i>, 10<\/b>, 16813 (2022) doi: 10.1039\/D2TA04160J<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                                            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<\/b><\/span>, H. Ahn, J.-C. Lee, Enabling 100C Fast-Charging Bulk Bi Anodes for Na-Ion Batteries, Advanced Materials<\/i>, 34<\/b>, 2201446 (2022) doi: 10.1002\/adma.202201446<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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                                                                                                                                                                                                                                                                                                                                                                                                                                                                1. J. Willis, I. Bravic, R. R. Schnepf, K. N. Heinselman, B. Monserrat, T. Unold, A. Zakutayev, D. O. Scanlon<\/b><\/span>, and A. Crovetto, Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films, Chemical Science<\/i>, 13<\/b>, 5872 (2022) doi: 10.1039\/D2SC01538B<\/a><\/li>\n<\/ol>\n<\/li>\n<\/ol>\n
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