Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

Project Information

DISCOVER

Grant agreement ID: 758345

DOI 10.3030/758345

Project closed

EC signature date 25 September 2017

Start date 1 February 2018

End date 31 July 2023

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 499 998,00

EU contribution € 1 499 998,00

Coordinated by

UNIVERSITY COLLEGE LONDON
United Kingdom

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (38)

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

Author(s): Tim D Veal; David O Scanlon; Robert Kostecki; Elisabetta Arca
Published in: Journal of Physics Energy, Issue 1, 2021, ISSN 2515-7655
Publisher: IOP Publishing
DOI: 10.1088/2515-7655/abebc9

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

Author(s): Alex M. Ganose; David O. Scanlon; Aron Walsh; Robert L. Z. Hoye
Published in: Nature Communications, Issue 1, 2022, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-022-32131-4

Impact of metastable defect structures on carrier recombination in solar cells

Author(s): Kavanagh, Seán; Scanlon, David O.; Walsh, Aron; Freysoldt, Christopher
Published in: Faraday Discussions, Issue 1, 2022, ISSN 1359-6640
Publisher: 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

Author(s): Gregory J. Limburn; Daniel W. Davies; Neil Langridge; Zahida Malik; Benjamin A. D. Williamson; David O. Scanlon; Geoffrey Hyett
Published in: Journal of Materials Chemistry C, Issue 1, 2022, ISSN 2050-7526
Publisher: RSC
DOI: 10.1039/d1tc05051f

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

Author(s): Katarina Brlec; Seán R. Kavanagh; Christopher N. Savory; David O. Scanlon
Published in: ACS Applied Energy Materials, 2022, ISSN 2574-0962
Publisher: ACS
DOI: 10.1021/acsaem.1c03534

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

Author(s): Kavanagh, Seán; Savory, Christopher; Liga, Shanti; Konstantatos, Gerasimos; Walsh, Aron; Scanlon, David
Published in: The Journal of Physical Chemistry Letters, Issue 1, 2022, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.2c02436

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

Author(s): Shanti Liga; Seán R. Kavanagh; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
Published in: Journal of Physical Chemistry C, Issue 1, 2023, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.3c05204

ShakeNBreak: Navigating the defect configurational landscape

Author(s): Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon
Published in: Journal of Open Source Software, Issue 1, 2022, ISSN 2475-9066
Publisher: 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

Author(s): Katarina Brlec; Christopher N. Savory; David O. Scanlon
Published in: Journal of Materials Chemistry A, Issue 1, 2023, ISSN 2050-7488
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3ta02801a

Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn₂SbS₂I₃

Author(s): David O. Scanlon; Christopher N. Savory; Seán R. Kavanagh; Seán R. Kavanagh; Aron Walsh; Aron Walsh
Published in: Materials Horizons, Issue 2, 2021, ISSN 2051-6347
Publisher: RSC
DOI: 10.1039/d1mh00764e

Predicting stable lithium iron oxysulphides for battery cathodes

Author(s): Bonan Zhu; David O. Scanlon
Published in: ACS Applied Energy Materials, Issue 1, 2022, ISSN 2574-0962
Publisher: 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

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
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0ta06629j

Surfaxe: Systematic surface calculations

Author(s): Katarina Brlec; Daniel Davies; David Scanlon
Published in: Journal of Open Source Software, Issue 1, 2021, ISSN 2475-9066
Publisher: Journal of Open Source Software
DOI: 10.21105/joss.03171

Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb₂Si₂Te₆ to Sc₂Si₂Te₆

Author(s): Wenzhen Dou; Kieran B. Spooner; Seán R. Kavanagh; Miao Zhou; David O. Scanlon
Published in: Journal of the American Chemical Society, Issue 1, 2024, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.4c01838

Y₂Ti₂O₅S₂ – a promising n-type oxysulphide for thermoelectric applications

Author(s): Katarina Brlec; Kieran B. Spooner; Jonathan M. Skelton; David O. Scanlon
Published in: Journal of Materials Chemistry A, Issue 1, 2022, ISSN 2050-7488
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2ta04160j

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

Author(s): 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
Published in: Chemical Science, Issue 4, 2021, ISSN 1742-2183
Publisher: RSC
DOI: 10.1039/d1sc03775g

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

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

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

Author(s): Alex Squires; Daniel Davies; Sunghyun Kim; David Scanlon; Aron Walsh; Benjamin Morgan
Published in: Physical Review Materials, Issue 1, 2021, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.6.085401

<i>Ab initio</i> random structure searching for battery cathode materials

Author(s): David O. Scanlon; Benjamin W. B. Shires; Bonan Zhu; Chris J. Pickard; Chris J. Pickard; Ziheng Lu
Published in: The Journal of Chemical Physics, Issue 1, 2021, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0049309

Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-Anion Thermoelectrics

Author(s): Warda Rahim; Jonathan M. Skelton; David O. Scanlon
Published in: Journal of Materials Chemistry A, Issue 1, 2021, ISSN 2050-7488
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1ta03649a

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
Publisher: The Journal of Open Source Software
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
Publisher: 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

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
Publisher: APS
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
Publisher: The Journal of Open Source Software
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
Publisher: Nature Publishing Group
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
Publisher: American Chemical Society
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
Publisher: American Chemical Society
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
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.9b03398

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

Author(s): Yi Teng Huang; Seán R. Kavanagh; Seán R. Kavanagh; David O. Scanlon; Robert L. Z. Hoye; Aron Walsh; Aron Walsh
Published in: Nanotechnology, Issue 1, 2021, ISSN 1748-3387
Publisher: Nature Publishing Group
DOI: 10.1088/1361-6528/abcf6d

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

Author(s): Alexander G. Squires; David O. Scanlon; Benjamin J. Morgan
Published in: Journal of Open Source Software, Issue 1, 2023, ISSN 2475-9066
Publisher: Journal of Open Source Software
DOI: 10.21105/joss.04962

Limits to Hole Mobility and Doping in Copper Iodide

Author(s): Willis, Joe; Claes, Romain; Zhou, Qi; Giantomassi, Matteo; Rignanese, Gian-Marco; Hautier, Geoffroy; Scanlon, David O.
Published in: Chemistry of Materials, Issue 4, 2023, ISSN 0897-4756
Publisher: 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

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
Publisher: American Chemical Society
DOI: 10.1021/acs.chemmater.9b03267

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

Author(s): Yongjie Wang; Seán R. Kavanagh; Ignasi Burgués-Ceballos; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
Published in: Nature Photonics, Issue 4, 2022, ISSN 1749-4893
Publisher: Nature Publishing Group
DOI: 10.1038/s41566-021-00950-4

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
Publisher: Cell Press
DOI: 10.1016/j.matt.2020.05.020

Identifying the ground state structures of point defects in solids

Author(s): Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon
Published in: npj Computational Materials, Issue 1, 2023, ISSN 2057-3960
Publisher: Nature Publishing Group
DOI: 10.1038/s41524-023-00973-1

Accelerating cathode material discovery through <i>ab initio</i> random structure searching

Author(s): Zhu, B; Lu, Z; Pickard, CJ; Scanlon, DO
Published in: APL Materials, Issue 1, 2021, ISSN 2166-532X
Publisher: AIP Publishing
DOI: 10.1063/5.0076220

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
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0ta00690d

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

Author(s): 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
Published in: Nature Communications, Issue 4, 2022, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-022-32669-3