Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

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Pubblicazioni

Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory

Autori: Tim D Veal; David O Scanlon; Robert Kostecki; Elisabetta Arca
Pubblicato in: Journal of Physics Energy, Numero 1, 2021, ISSN 2515-7655
Editore: IOP Publishing
DOI: 10.1088/2515-7655/abebc9

The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond

Autori: Alex M. Ganose; David O. Scanlon; Aron Walsh; Robert L. Z. Hoye
Pubblicato in: Nature Communications, Numero 1, 2022, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-022-32131-4

Impact of metastable defect structures on carrier recombination in solar cells

Autori: Kavanagh, Seán; Scanlon, David O.; Walsh, Aron; Freysoldt, Christopher
Pubblicato in: Faraday Discussions, Numero 1, 2022, ISSN 1359-6640
Editore: Royal Society of Chemistry
DOI: 10.1039/d2fd00043a

Investigation of factors affecting the stability of compounds formed by isovalent substitution in layered oxychalcogenides, leading to identification of Ba3Sc2O5Cu2Se2, Ba3Y2O5Cu2S2, Ba3Sc2O5Ag2Se2 and Ba3In2O<sub

Autori: Gregory J. Limburn; Daniel W. Davies; Neil Langridge; Zahida Malik; Benjamin A. D. Williamson; David O. Scanlon; Geoffrey Hyett
Pubblicato in: Journal of Materials Chemistry C, Numero 1, 2022, ISSN 2050-7526
Editore: RSC
DOI: 10.1039/d1tc05051f

Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7 for Green Hydrogen Production: Computational Insights

Autori: Katarina Brlec; Seán R. Kavanagh; Christopher N. Savory; David O. Scanlon
Pubblicato in: ACS Applied Energy Materials, 2022, ISSN 2574-0962
Editore: ACS
DOI: 10.1021/acsaem.1c03534

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

Autori: Kavanagh, Seán; Savory, Christopher; Liga, Shanti; Konstantatos, Gerasimos; Walsh, Aron; Scanlon, David
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 1, 2022, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.2c02436

Mixed titanium/tin vacancy-ordered double perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br)

Autori: Shanti Liga; Seán R. Kavanagh; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
Pubblicato in: Journal of Physical Chemistry C, Numero 1, 2023, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.3c05204

ShakeNBreak: Navigating the defect configurational landscape

Autori: Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon
Pubblicato in: Journal of Open Source Software, Numero 1, 2022, ISSN 2475-9066
Editore: Journal of Open Source Software
DOI: 10.21105/joss.04817

Understanding the Electronic Structure of Y2Ti2O5S2 for Green Hydrogen Production: A Hybrid-DFT and GW Study

Autori: Katarina Brlec; Christopher N. Savory; David O. Scanlon
Pubblicato in: Journal of Materials Chemistry A, Numero 1, 2023, ISSN 2050-7488
Editore: Royal Society of Chemistry
DOI: 10.1039/d3ta02801a

Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3

Autori: David O. Scanlon; Christopher N. Savory; Seán R. Kavanagh; Seán R. Kavanagh; Aron Walsh; Aron Walsh
Pubblicato in: Materials Horizons, Numero 2, 2021, ISSN 2051-6347
Editore: RSC
DOI: 10.1039/d1mh00764e

Predicting stable lithium iron oxysulphides for battery cathodes

Autori: Bonan Zhu; David O. Scanlon
Pubblicato in: ACS Applied Energy Materials, Numero 1, 2022, ISSN 2574-0962
Editore: ACS
DOI: 10.1021/acsaem.1c03094

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

Autori: Gregory J. Limburn, Matthew J. P. Stephens, Benjamin A. D. Williamson, Antonio Iborra-Torres, David O. Scanlon, Geoffrey Hyett
Pubblicato in: Journal of Materials Chemistry A, Numero N/A, 2020, Pagina/e N/A, ISSN 2050-7488
Editore: Royal Society of Chemistry
DOI: 10.1039/d0ta06629j

Surfaxe: Systematic surface calculations

Autori: Katarina Brlec; Daniel Davies; David Scanlon
Pubblicato in: Journal of Open Source Software, Numero 1, 2021, ISSN 2475-9066
Editore: Journal of Open Source Software
DOI: 10.21105/joss.03171

Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6

Autori: Wenzhen Dou; Kieran B. Spooner; Seán R. Kavanagh; Miao Zhou; David O. Scanlon
Pubblicato in: Journal of the American Chemical Society, Numero 1, 2024, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.4c01838

Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications

Autori: Katarina Brlec; Kieran B. Spooner; Jonathan M. Skelton; David O. Scanlon
Pubblicato in: Journal of Materials Chemistry A, Numero 1, 2022, ISSN 2050-7488
Editore: Royal Society of Chemistry
DOI: 10.1039/d2ta04160j

Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(II) / Sn(IV) doping

Autori: Krishanu Dey; Robert G. Palgrave; David O. Scanlon; Krzysztof Galkowski; Krzysztof Galkowski; Krzysztof Galkowski; Aron Walsh; Aron Walsh; Clare P. Grey; Seán R. Kavanagh; Seán R. Kavanagh; Lina Zhang; Dominik J. Kubicki; Chantalle J Krajewska; Samuel D. Stranks
Pubblicato in: Chemical Science, Numero 4, 2021, ISSN 1742-2183
Editore: RSC
DOI: 10.1039/d1sc03775g

Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3

Autori: Adair Nicolson; Joachim Breternitz; Seán R. Kavanagh; Yvonne Tomm; Kazuki Morita; Alexander G. Squires; Michael Tovar; Aron Walsh; Susan Schorr; David O. Scanlon
Pubblicato in: Journal of the American Chemical Society, Numero 1, 2023, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.2c13336

Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles

Autori: Alex Squires; Daniel Davies; Sunghyun Kim; David Scanlon; Aron Walsh; Benjamin Morgan
Pubblicato in: Physical Review Materials, Numero 1, 2021, ISSN 2475-9953
Editore: APS
DOI: 10.1103/physrevmaterials.6.085401

Ab initio random structure searching for battery cathode materials

Autori: David O. Scanlon; Benjamin W. B. Shires; Bonan Zhu; Chris J. Pickard; Chris J. Pickard; Ziheng Lu
Pubblicato in: The Journal of Chemical Physics, Numero 1, 2021, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0049309

Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-Anion Thermoelectrics

Autori: Warda Rahim; Jonathan M. Skelton; David O. Scanlon
Pubblicato in: Journal of Materials Chemistry A, Numero 1, 2021, ISSN 2050-7488
Editore: Royal Society of Chemistry
DOI: 10.1039/d1ta03649a

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

Autori: Alex M. Ganose, Adam J. Jackson and David O. Scanlon
Pubblicato in: The Journal of Open Source Software, 2018, ISSN 2475-9066
Editore: The Journal of Open Source Software
DOI: 10.21105/joss.00717

Anionic order and band gap engineering in vacancy ordered triple perovskites

Autori: Taylor L. Hodgkins, Christopher N. Savory, Kelsey K. Bass, Bethany L. Seckman, David O. Scanlon, Peter I. Djurovich, Mark E. Thompson, Brent C. Melot
Pubblicato in: Chemical Communications, Numero 55/21, 2019, Pagina/e 3164-3167, ISSN 1359-7345
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cc09947b

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

Autori: J. Buckeridge, T. D. Veal, C. R. A. Catlow, D. O. Scanlon
Pubblicato in: Physical Review B, Numero 100/3, 2019, ISSN 2469-9950
Editore: APS
DOI: 10.1103/physrevb.100.035207

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

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

Oxidation states and ionicity

Autori: Aron Walsh, Alexey A. Sokol, John Buckeridge, David O. Scanlon, C. Richard A. Catlow
Pubblicato in: Nature Materials, Numero 17/11, 2018, Pagina/e 958-964, ISSN 1476-1122
Editore: Nature Publishing Group
DOI: 10.1038/s41563-018-0165-7

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

Autori: Alex M. Ganose, Saya Matsumoto, John Buckeridge, David O. Scanlon
Pubblicato in: Chemistry of Materials, Numero 30/11, 2018, Pagina/e 3827-3835, ISSN 0897-4756
Editore: American Chemical Society
DOI: 10.1021/acs.chemmater.8b01135

Dispelling the Myth of Passivated Codoping in TiO 2

Autori: Benjamin A. D. Williamson, John Buckeridge, Nicholas P. Chadwick, Sanjayan Sathasivam, Claire J. Carmalt, Ivan P. Parkin, David O. Scanlon
Pubblicato in: Chemistry of Materials, Numero 31/7, 2019, Pagina/e 2577-2589, ISSN 0897-4756
Editore: American Chemical Society
DOI: 10.1021/acs.chemmater.9b00257

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Autori: Daniel W. Davies, Christopher N. Savory, Jarvist M. Frost, David O. Scanlon, Benjamin J. Morgan, Aron Walsh
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 11/2, 2019, Pagina/e 438-444, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.9b03398

Perovskite-inspired materials for photovoltaics and beyond—from design to devices

Autori: Yi Teng Huang; Seán R. Kavanagh; Seán R. Kavanagh; David O. Scanlon; Robert L. Z. Hoye; Aron Walsh; Aron Walsh
Pubblicato in: Nanotechnology, Numero 1, 2021, ISSN 1748-3387
Editore: Nature Publishing Group
DOI: 10.1088/1361-6528/abcf6d

py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations

Autori: Alexander G. Squires; David O. Scanlon; Benjamin J. Morgan
Pubblicato in: Journal of Open Source Software, Numero 1, 2023, ISSN 2475-9066
Editore: Journal of Open Source Software
DOI: 10.21105/joss.04962

Limits to Hole Mobility and Doping in Copper Iodide

Autori: Willis, Joe; Claes, Romain; Zhou, Qi; Giantomassi, Matteo; Rignanese, Gian-Marco; Hautier, Geoffroy; Scanlon, David O.
Pubblicato in: Chemistry of Materials, Numero 4, 2023, ISSN 0897-4756
Editore: American Chemical Society
DOI: 10.1021/acs.chemmater.3c01628

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

Autori: Maham M. S. Karim, Alex M. Ganose, Laura Pieters, W. W. Winnie Leung, Jessica Wade, Lina Zhang, David O. Scanlon, Robert G. Palgrave
Pubblicato in: Chemistry of Materials, Numero 31/22, 2019, Pagina/e 9430-9444, ISSN 0897-4756
Editore: American Chemical Society
DOI: 10.1021/acs.chemmater.9b03267

Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells

Autori: Yongjie Wang; Seán R. Kavanagh; Ignasi Burgués-Ceballos; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
Pubblicato in: Nature Photonics, Numero 4, 2022, ISSN 1749-4893
Editore: Nature Publishing Group
DOI: 10.1038/s41566-021-00950-4

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

Autori: Benjamin A.D. Williamson, Gregory J. Limburn, Graeme W. Watson, Geoffrey Hyett, David O. Scanlon
Pubblicato in: Matter, Numero 3/3, 2020, Pagina/e 759-781, ISSN 2590-2385
Editore: Cell Press
DOI: 10.1016/j.matt.2020.05.020

Identifying the ground state structures of point defects in solids

Autori: Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon
Pubblicato in: npj Computational Materials, Numero 1, 2023, ISSN 2057-3960
Editore: Nature Publishing Group
DOI: 10.1038/s41524-023-00973-1

Accelerating cathode material discovery through ab initio random structure searching

Autori: Zhu, B; Lu, Z; Pickard, CJ; Scanlon, DO
Pubblicato in: APL Materials, Numero 1, 2021, ISSN 2166-532X
Editore: AIP Publishing
DOI: 10.1063/5.0076220

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

Autori: Maud Einhorn, Benjamin A. D. Williamson, David O. Scanlon
Pubblicato in: Journal of Materials Chemistry A, Numero 8/16, 2020, Pagina/e 7914-7924, ISSN 2050-7488
Editore: Royal Society of Chemistry
DOI: 10.1039/d0ta00690d

Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination

Autori: Huang, Yi-Teng; Kavanagh, Seán R; Righetto, Marcello; Rusu, Marin; Levine, Igal; Unold, Thomas; Zelewski, Szymon J; Sneyd, Alexander J; Zhang, Kaiwen; Dai, Linjie; Britton, Andrew J; Ye, Junzhi; Julin, Jaakko; Napari, Mari; Zhang, Zhilong; Xiao, James; Laitinen, Mikko; Torrente-Murciano, Laura; Stranks, Samuel D; Rao, Akshay; Herz, Laura M; Scanlon, David O; Walsh, Aron; Hoye, Robert LZ
Pubblicato in: Nature Communications, Numero 4, 2022, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-022-32669-3

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