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Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping

Warda Rahim, Jonathan Skelton, Christopher Savory, Ivana Radosavljevic Evans, John S. O. Evans, Aron Walsh, David Scanlon

655

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Materials Science

Working Paper

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Joe Willis, Ivona Bravic, Rekha R. Schnepf, Karen N. Heinselman, Bartomeu Monserrat, Thomas Unold, Andriy Zakutayev, David O. Scanlon, Andrea Crovetto

226

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Materials Chemistry

Working Paper

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

Seán R. Kavanagh, Christopher N. Savory, Shanti M. Liga, Gerasimos Konstantatos, Aron Walsh, David O. Scanlon

794

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Theoretical and Computational Chemistry

Working Paper

Machine learned calibrations to high-throughput molecular excited state calculations

Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh

505

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Theoretical and Computational Chemistry

Working Paper

Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications

Katarina Brlec, Kieran B. Spooner, Jonathan M. Skelton, David O. Scanlon

270

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Materials Chemistry

Working Paper

Interplay of static and dynamic disorder in the mixed-metal chalcohalide Sn₂SbS₂I₃

Adair Nicolson, Joachim Breternitz, Seán R. Kavanagh, Yvonne Tomm, Kazuki Morita, Alexander G. Squires, Michael Tovar, Aron Walsh, Susan Schorr, David O. Scanlon

331

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Materials Science

Working Paper

Predicting stable lithium iron oxysulphides for battery cathodes

Bonan Zhu, David O. Scanlon

495

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Materials Chemistry

Working Paper

Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6

Adam J. Jackson, Benjamin J. Parrett, Joe Willis, Alex M. Ganose, W. W. Winnie Leung, Benjamin A. D. Williamson, Yuhan Liu, Timur K. Kim, Moritz Hoesch, Larissa S. I. Veiga, Raman Kalra, Jens Neu, Charles A. Schmuttenmaer, Tien-Lin Lee, Anna Regoutz, Tim D. Veal, Robert G. Palgrave, Robin Perry, David O. Scanlon

506

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Theoretical and Computational Chemistry

Working Paper

Limits to Hole Mobility and Doping in Copper Iodide

Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier, David O. Scanlon

161

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Theoretical and Computational Chemistry

Working Paper

On the Possibility of p-type Doping in Barium Stannate

Joe Willis, Kieran B. Spooner, David O. Scanlon

138

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14 results in David O. Scanlon in Authors: David O. Scanlon

Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

Machine learned calibrations to high-throughput molecular excited state calculations

Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications

Interplay of static and dynamic disorder in the mixed-metal chalcohalide Sn₂SbS₂I₃

Predicting stable lithium iron oxysulphides for battery cathodes

Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6

Limits to Hole Mobility and Doping in Copper Iodide

On the Possibility of p-type Doping in Barium Stannate

14 results in Authors: David O. Scanlon