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Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites

Adair Nicolson Orcid Logo, Seán R. Kavanagh Orcid Logo, Chris Savory Orcid Logo, Graeme W. Watson Orcid Logo, David O. Scanlon Orcid Logo

Journal of Materials Chemistry A, Volume: 11, Issue: 27, Pages: 14833 - 14839

Swansea University Author: Chris Savory Orcid Logo

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DOI (Published version): 10.1039/d3ta02429f

Abstract

Copper-chalcogenides are promising candidates for thin film photovoltaics due to their ideal electronic structure and potential for defect tolerance. To this end, we have theoretically investigated the optoelectronic properties of Cu2SiSe3, due to its simple ternary composition, and the favourable d...

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Published in: Journal of Materials Chemistry A
ISSN: 2050-7488 2050-7496
Published: Royal Society of Chemistry (RSC) 2023
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URI: https://cronfa.swan.ac.uk/Record/cronfa70859
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last_indexed 2026-01-09T05:31:30Z
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spelling 2026-01-08T15:07:43.3934461 v2 70859 2025-11-06 Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites 1951890f7d79de7d173a378c5dc17bca 0000-0002-9052-7484 Chris Savory Chris Savory true false 2025-11-06 EAAS Copper-chalcogenides are promising candidates for thin film photovoltaics due to their ideal electronic structure and potential for defect tolerance. To this end, we have theoretically investigated the optoelectronic properties of Cu2SiSe3, due to its simple ternary composition, and the favourable difference in charge and size between the cation species, limiting antisite defects and cation disorder. We find it to have an ideal, direct bandgap of 1.52 eV and a maximum efficiency of 30% for a 1.5 μm-thick film at the radiative limit. Using hybrid density functional theory, the formation energies of all intrinsic defects are calculated, revealing the p-type copper vacancy as the dominant defect species, which forms a perturbed host state. Overall, defect concentrations are predicted to be low and have limited impact on non-radiative recombination, as a consequence of the p–d coupling and antibonding character at the valence band maxima. Therefore, we propose that Cu2SiSe3 should be investigated further as a potential defect-tolerant photovoltaic absorber. Journal Article Journal of Materials Chemistry A 11 27 14833 14839 Royal Society of Chemistry (RSC) 2050-7488 2050-7496 19 6 2023 2023-06-19 10.1039/d3ta02429f COLLEGE NANME Engineering and Applied Sciences School COLLEGE CODE EAAS Swansea University Another institution paid the OA fee A. N and S. R. K acknowledge the EPSRC and SFI Centre for Doctoral Training in Advanced Characterisation of Materials (EP/ S023259/1) for funding a PhD studentship. C. N. S. is grateful to the Department of Chemistry at UCL and the Ramsay Memorial Fellowship Trust for the funding of a Ramsay Fellowship. The authors acknowledge the use of the UCL Kathleen and Thomas High Performance Computing Facility. Via membership of the UK's HEC Materials Chemistry Consortium, which is funded by the EPSRC (EP/L000202, EP/ R029431, EP/T022213), this work used the ARCHER2 UK National Supercomputing Service (http://www.archer2.ac.uk/) and the UK Materials and Molecular Modelling (MMM) Hub (Thomas– EP/P020194 & Young– EP/T022213). 2026-01-08T15:07:43.3934461 2025-11-06T16:50:29.1192428 Faculty of Science and Engineering School of Engineering and Applied Sciences - Chemistry Adair Nicolson 0000-0002-8889-9369 1 Seán R. Kavanagh 0000-0003-4577-9647 2 Chris Savory 0000-0002-9052-7484 3 Graeme W. Watson 0000-0001-6732-9474 4 David O. Scanlon 0000-0001-9174-8601 5 70859__35930__5f79c26049a14db48d94fd2a3ad2bd6f.pdf 70859.VoR.pdf 2026-01-08T15:05:13.0504905 Output 1159379 application/pdf Version of Record true This article is licensed under the terms of a Creative Commons Attribution 3.0 Unported Licence. true eng http://creativecommons.org/licenses/by/3.0/
title Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites
spellingShingle Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites
Chris Savory
title_short Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites
title_full Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites
title_fullStr Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites
title_full_unstemmed Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites
title_sort Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites
author_id_str_mv 1951890f7d79de7d173a378c5dc17bca
author_id_fullname_str_mv 1951890f7d79de7d173a378c5dc17bca_***_Chris Savory
author Chris Savory
author2 Adair Nicolson
Seán R. Kavanagh
Chris Savory
Graeme W. Watson
David O. Scanlon
format Journal article
container_title Journal of Materials Chemistry A
container_volume 11
container_issue 27
container_start_page 14833
publishDate 2023
institution Swansea University
issn 2050-7488
2050-7496
doi_str_mv 10.1039/d3ta02429f
publisher Royal Society of Chemistry (RSC)
college_str Faculty of Science and Engineering
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hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Chemistry{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Chemistry
document_store_str 1
active_str 0
description Copper-chalcogenides are promising candidates for thin film photovoltaics due to their ideal electronic structure and potential for defect tolerance. To this end, we have theoretically investigated the optoelectronic properties of Cu2SiSe3, due to its simple ternary composition, and the favourable difference in charge and size between the cation species, limiting antisite defects and cation disorder. We find it to have an ideal, direct bandgap of 1.52 eV and a maximum efficiency of 30% for a 1.5 μm-thick film at the radiative limit. Using hybrid density functional theory, the formation energies of all intrinsic defects are calculated, revealing the p-type copper vacancy as the dominant defect species, which forms a perturbed host state. Overall, defect concentrations are predicted to be low and have limited impact on non-radiative recombination, as a consequence of the p–d coupling and antibonding character at the valence band maxima. Therefore, we propose that Cu2SiSe3 should be investigated further as a potential defect-tolerant photovoltaic absorber.
published_date 2023-06-19T05:33:48Z
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