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Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

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Photocatalytic, structural and optical properties of mixed anion solid solutions Ba 3 Sc 2−x In x O 5 Cu 2 S 2 and Ba 3 In 2 O 5 Cu

Author(s): Gregory J. Limburn, Matthew J. P. Stephens, Benjamin A. D. Williamson, Antonio Iborra-Torres, David O. Scanlon, Geoffrey Hyett
Published in: Journal of Materials Chemistry A, Issue N/A, 2020, Page(s) N/A, ISSN 2050-7488
DOI: 10.1039/d0ta06629j

sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations

Author(s): Alex M. Ganose, Adam J. Jackson and David O. Scanlon
Published in: The Journal of Open Source Software, 2018, ISSN 2475-9066
DOI: 10.21105/joss.00717

Anionic order and band gap engineering in vacancy ordered triple perovskites

Author(s): Taylor L. Hodgkins, Christopher N. Savory, Kelsey K. Bass, Bethany L. Seckman, David O. Scanlon, Peter I. Djurovich, Mark E. Thompson, Brent C. Melot
Published in: Chemical Communications, Issue 55/21, 2019, Page(s) 3164-3167, ISSN 1359-7345
DOI: 10.1039/c8cc09947b

Intrinsic point defects and the n - and p -type dopability of the narrow gap semiconductors GaSb and InSb

Author(s): J. Buckeridge, T. D. Veal, C. R. A. Catlow, D. O. Scanlon
Published in: Physical Review B, Issue 100/3, 2019, ISSN 2469-9950
DOI: 10.1103/physrevb.100.035207

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

Author(s): Adam J. Jackson, Alex M. Ganose, Anna Regoutz, Russell G. Egdell and David O. Scanlon
Published in: The Journal of Open Source Software, 2018, ISSN 2475-9066
DOI: 10.21105/joss.00773

Oxidation states and ionicity

Author(s): Aron Walsh, Alexey A. Sokol, John Buckeridge, David O. Scanlon, C. Richard A. Catlow
Published in: Nature Materials, Issue 17/11, 2018, Page(s) 958-964, ISSN 1476-1122
DOI: 10.1038/s41563-018-0165-7

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

Author(s): Alex M. Ganose, Saya Matsumoto, John Buckeridge, David O. Scanlon
Published in: Chemistry of Materials, Issue 30/11, 2018, Page(s) 3827-3835, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.8b01135

Dispelling the Myth of Passivated Codoping in TiO 2

Author(s): Benjamin A. D. Williamson, John Buckeridge, Nicholas P. Chadwick, Sanjayan Sathasivam, Claire J. Carmalt, Ivan P. Parkin, David O. Scanlon
Published in: Chemistry of Materials, Issue 31/7, 2019, Page(s) 2577-2589, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.9b00257

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Author(s): Daniel W. Davies, Christopher N. Savory, Jarvist M. Frost, David O. Scanlon, Benjamin J. Morgan, Aron Walsh
Published in: The Journal of Physical Chemistry Letters, Issue 11/2, 2019, Page(s) 438-444, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.9b03398

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs 2 SnX 6 Vacancy Ordered Double Perovskites

Author(s): Maham M. S. Karim, Alex M. Ganose, Laura Pieters, W. W. Winnie Leung, Jessica Wade, Lina Zhang, David O. Scanlon, Robert G. Palgrave
Published in: Chemistry of Materials, Issue 31/22, 2019, Page(s) 9430-9444, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.9b03267

Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?

Author(s): Benjamin A.D. Williamson, Gregory J. Limburn, Graeme W. Watson, Geoffrey Hyett, David O. Scanlon
Published in: Matter, Issue 3/3, 2020, Page(s) 759-781, ISSN 2590-2385
DOI: 10.1016/j.matt.2020.05.020

Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)

Author(s): Maud Einhorn, Benjamin A. D. Williamson, David O. Scanlon
Published in: Journal of Materials Chemistry A, Issue 8/16, 2020, Page(s) 7914-7924, ISSN 2050-7488
DOI: 10.1039/d0ta00690d