J
John Buckeridge
Researcher at University College London
Publications - 62
Citations - 3914
John Buckeridge is an academic researcher from University College London. The author has contributed to research in topics: Density functional theory & Band gap. The author has an hindex of 23, co-authored 55 publications receiving 3140 citations. Previous affiliations of John Buckeridge include Tyndall National Institute & University College Cork.
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Journal ArticleDOI
Band alignment of rutile and anatase TiO2
David O. Scanlon,Charles W. Dunnill,John Buckeridge,Stephen A. Shevlin,Andrew J. Logsdail,Scott M. Woodley,C. Richard A. Catlow,Michael Powell,Robert G. Palgrave,Ivan P. Parkin,Graeme W. Watson,Thomas W. Keal,Paul Sherwood,Aron Walsh,Alexey A. Sokol +14 more
TL;DR: It is demonstrated, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function.
Journal ArticleDOI
Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions.
Jonathan M. Skelton,Lee A. Burton,Stephen C. Parker,Aron Walsh,Chang-Eun Kim,Aloysius Soon,John Buckeridge,Alexey A. Sokol,C. Richard A. Catlow,Atsushi Togo,Isao Tanaka +10 more
TL;DR: The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known and it is demonstrated, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry minima separated by very small energetic barriers.
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Oxidation states and ionicity
Aron Walsh,Aron Walsh,Alexey A. Sokol,John Buckeridge,David O. Scanlon,C. Richard A. Catlow,C. Richard A. Catlow +6 more
TL;DR: The history and usage of the concept of oxidation state, its relation to atomic charge and bonding, and opportunities that arise from applying this analysis to systems with mixed valence or correlated electrons are explored.
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Vibronic Structure in Room Temperature Photoluminescence of the Halide Perovskite Cs3Bi2Br9
Kelsey K. Bass,Laura Estergreen,Christopher N. Savory,John Buckeridge,David O. Scanlon,Peter I. Djurovich,Stephen E. Bradforth,Mark E. Thompson,Brent C. Melot +8 more
TL;DR: The layered polymorph of vacancy-ordered triple perovskite Cs3Bi2Br9 shows the top of the valence band and bottom of the conduction band minima are, unusually, dominated by Bi s and p states, respectively, which produces a sharp exciton peak in the absorption spectra.
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Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination
John Buckeridge,Keith T. Butler,C. Richard A. Catlow,Andrew J. Logsdail,David O. Scanlon,Stephen A. Shevlin,Scott M. Woodley,Alexey A. Sokol,Aron Walsh +8 more
TL;DR: In this article, the authors examined the electronic structure of eight known polymorphs and align their ionization potential and electron affinity relative to an absolute energy reference, using an accurate multiscale quantum-chemical approach.