Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

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

Autores: Tim D Veal; David O Scanlon; Robert Kostecki; Elisabetta Arca
Publicado en: Journal of Physics Energy, Edición 1, 2021, ISSN 2515-7655
Editor: IOP Publishing
DOI: 10.1088/2515-7655/abebc9

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

Autores: Alex M. Ganose; David O. Scanlon; Aron Walsh; Robert L. Z. Hoye
Publicado en: Nature Communications, Edición 1, 2022, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-32131-4

Impact of metastable defect structures on carrier recombination in solar cells

Autores: Kavanagh, Seán; Scanlon, David O.; Walsh, Aron; Freysoldt, Christopher
Publicado en: Faraday Discussions, Edición 1, 2022, ISSN 1359-6640
Editor: 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

Autores: Gregory J. Limburn; Daniel W. Davies; Neil Langridge; Zahida Malik; Benjamin A. D. Williamson; David O. Scanlon; Geoffrey Hyett
Publicado en: Journal of Materials Chemistry C, Edición 1, 2022, ISSN 2050-7526
Editor: RSC
DOI: 10.1039/d1tc05051f

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

Autores: Katarina Brlec; Seán R. Kavanagh; Christopher N. Savory; David O. Scanlon
Publicado en: ACS Applied Energy Materials, 2022, ISSN 2574-0962
Editor: ACS
DOI: 10.1021/acsaem.1c03534

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

Autores: Kavanagh, Seán; Savory, Christopher; Liga, Shanti; Konstantatos, Gerasimos; Walsh, Aron; Scanlon, David
Publicado en: The Journal of Physical Chemistry Letters, Edición 1, 2022, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.2c02436

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

Autores: Shanti Liga; Seán R. Kavanagh; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
Publicado en: Journal of Physical Chemistry C, Edición 1, 2023, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.3c05204

ShakeNBreak: Navigating the defect configurational landscape

Autores: Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon
Publicado en: Journal of Open Source Software, Edición 1, 2022, ISSN 2475-9066
Editor: 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

Autores: Katarina Brlec; Christopher N. Savory; David O. Scanlon
Publicado en: Journal of Materials Chemistry A, Edición 1, 2023, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d3ta02801a

Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3

Autores: David O. Scanlon; Christopher N. Savory; Seán R. Kavanagh; Seán R. Kavanagh; Aron Walsh; Aron Walsh
Publicado en: Materials Horizons, Edición 2, 2021, ISSN 2051-6347
Editor: RSC
DOI: 10.1039/d1mh00764e

Predicting stable lithium iron oxysulphides for battery cathodes

Autores: Bonan Zhu; David O. Scanlon
Publicado en: ACS Applied Energy Materials, Edición 1, 2022, ISSN 2574-0962
Editor: 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

Autores: Gregory J. Limburn, Matthew J. P. Stephens, Benjamin A. D. Williamson, Antonio Iborra-Torres, David O. Scanlon, Geoffrey Hyett
Publicado en: Journal of Materials Chemistry A, Edición N/A, 2020, Página(s) N/A, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d0ta06629j

Surfaxe: Systematic surface calculations

Autores: Katarina Brlec; Daniel Davies; David Scanlon
Publicado en: Journal of Open Source Software, Edición 1, 2021, ISSN 2475-9066
Editor: Journal of Open Source Software
DOI: 10.21105/joss.03171

Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6

Autores: Wenzhen Dou; Kieran B. Spooner; Seán R. Kavanagh; Miao Zhou; David O. Scanlon
Publicado en: Journal of the American Chemical Society, Edición 1, 2024, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.4c01838

Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications

Autores: Katarina Brlec; Kieran B. Spooner; Jonathan M. Skelton; David O. Scanlon
Publicado en: Journal of Materials Chemistry A, Edición 1, 2022, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d2ta04160j

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

Autores: 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
Publicado en: Chemical Science, Edición 4, 2021, ISSN 1742-2183
Editor: RSC
DOI: 10.1039/d1sc03775g

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

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

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

Autores: Alex Squires; Daniel Davies; Sunghyun Kim; David Scanlon; Aron Walsh; Benjamin Morgan
Publicado en: Physical Review Materials, Edición 1, 2021, ISSN 2475-9953
Editor: APS
DOI: 10.1103/physrevmaterials.6.085401

Ab initio random structure searching for battery cathode materials

Autores: David O. Scanlon; Benjamin W. B. Shires; Bonan Zhu; Chris J. Pickard; Chris J. Pickard; Ziheng Lu
Publicado en: The Journal of Chemical Physics, Edición 1, 2021, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0049309

Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-Anion Thermoelectrics

Autores: Warda Rahim; Jonathan M. Skelton; David O. Scanlon
Publicado en: Journal of Materials Chemistry A, Edición 1, 2021, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d1ta03649a

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

Autores: Alex M. Ganose, Adam J. Jackson and David O. Scanlon
Publicado en: The Journal of Open Source Software, 2018, ISSN 2475-9066
Editor: The Journal of Open Source Software
DOI: 10.21105/joss.00717

Anionic order and band gap engineering in vacancy ordered triple perovskites

Autores: Taylor L. Hodgkins, Christopher N. Savory, Kelsey K. Bass, Bethany L. Seckman, David O. Scanlon, Peter I. Djurovich, Mark E. Thompson, Brent C. Melot
Publicado en: Chemical Communications, Edición 55/21, 2019, Página(s) 3164-3167, ISSN 1359-7345
Editor: 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

Autores: J. Buckeridge, T. D. Veal, C. R. A. Catlow, D. O. Scanlon
Publicado en: Physical Review B, Edición 100/3, 2019, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.100.035207

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

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

Oxidation states and ionicity

Autores: Aron Walsh, Alexey A. Sokol, John Buckeridge, David O. Scanlon, C. Richard A. Catlow
Publicado en: Nature Materials, Edición 17/11, 2018, Página(s) 958-964, ISSN 1476-1122
Editor: Nature Publishing Group
DOI: 10.1038/s41563-018-0165-7

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

Autores: Alex M. Ganose, Saya Matsumoto, John Buckeridge, David O. Scanlon
Publicado en: Chemistry of Materials, Edición 30/11, 2018, Página(s) 3827-3835, ISSN 0897-4756
Editor: American Chemical Society
DOI: 10.1021/acs.chemmater.8b01135

Dispelling the Myth of Passivated Codoping in TiO 2

Autores: Benjamin A. D. Williamson, John Buckeridge, Nicholas P. Chadwick, Sanjayan Sathasivam, Claire J. Carmalt, Ivan P. Parkin, David O. Scanlon
Publicado en: Chemistry of Materials, Edición 31/7, 2019, Página(s) 2577-2589, ISSN 0897-4756
Editor: American Chemical Society
DOI: 10.1021/acs.chemmater.9b00257

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Autores: Daniel W. Davies, Christopher N. Savory, Jarvist M. Frost, David O. Scanlon, Benjamin J. Morgan, Aron Walsh
Publicado en: The Journal of Physical Chemistry Letters, Edición 11/2, 2019, Página(s) 438-444, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.9b03398

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

Autores: Yi Teng Huang; Seán R. Kavanagh; Seán R. Kavanagh; David O. Scanlon; Robert L. Z. Hoye; Aron Walsh; Aron Walsh
Publicado en: Nanotechnology, Edición 1, 2021, ISSN 1748-3387
Editor: Nature Publishing Group
DOI: 10.1088/1361-6528/abcf6d

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

Autores: Alexander G. Squires; David O. Scanlon; Benjamin J. Morgan
Publicado en: Journal of Open Source Software, Edición 1, 2023, ISSN 2475-9066
Editor: Journal of Open Source Software
DOI: 10.21105/joss.04962

Limits to Hole Mobility and Doping in Copper Iodide

Autores: Willis, Joe; Claes, Romain; Zhou, Qi; Giantomassi, Matteo; Rignanese, Gian-Marco; Hautier, Geoffroy; Scanlon, David O.
Publicado en: Chemistry of Materials, Edición 4, 2023, ISSN 0897-4756
Editor: 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

Autores: Maham M. S. Karim, Alex M. Ganose, Laura Pieters, W. W. Winnie Leung, Jessica Wade, Lina Zhang, David O. Scanlon, Robert G. Palgrave
Publicado en: Chemistry of Materials, Edición 31/22, 2019, Página(s) 9430-9444, ISSN 0897-4756
Editor: American Chemical Society
DOI: 10.1021/acs.chemmater.9b03267

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

Autores: Yongjie Wang; Seán R. Kavanagh; Ignasi Burgués-Ceballos; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
Publicado en: Nature Photonics, Edición 4, 2022, ISSN 1749-4893
Editor: Nature Publishing Group
DOI: 10.1038/s41566-021-00950-4

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

Autores: Benjamin A.D. Williamson, Gregory J. Limburn, Graeme W. Watson, Geoffrey Hyett, David O. Scanlon
Publicado en: Matter, Edición 3/3, 2020, Página(s) 759-781, ISSN 2590-2385
Editor: Cell Press
DOI: 10.1016/j.matt.2020.05.020

Identifying the ground state structures of point defects in solids

Autores: Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon
Publicado en: npj Computational Materials, Edición 1, 2023, ISSN 2057-3960
Editor: Nature Publishing Group
DOI: 10.1038/s41524-023-00973-1

Accelerating cathode material discovery through ab initio random structure searching

Autores: Zhu, B; Lu, Z; Pickard, CJ; Scanlon, DO
Publicado en: APL Materials, Edición 1, 2021, ISSN 2166-532X
Editor: AIP Publishing
DOI: 10.1063/5.0076220

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

Autores: Maud Einhorn, Benjamin A. D. Williamson, David O. Scanlon
Publicado en: Journal of Materials Chemistry A, Edición 8/16, 2020, Página(s) 7914-7924, ISSN 2050-7488
Editor: Royal Society of Chemistry
DOI: 10.1039/d0ta00690d

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

Autores: 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
Publicado en: Nature Communications, Edición 4, 2022, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-32669-3

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