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The complex defect chemistry of antimony selenide

Savory, CN; Scanlon, DO; (2019) The complex defect chemistry of antimony selenide. Journal of Materials Chemistry A , 7 (17) pp. 10739-10744. 10.1039/c9ta02022e. Green open access

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Abstract

Antimony selenide, Sb_{2}Se_{3}, is a highly promising solar absorber material with excellent optoelectronic properties; solar cell efficiencies are now poised to exceed 10%, after a rapid rise over the past few years. However, the open-circuit voltage (V_{oc}) of most cells remains low, and such a high V_{oc} deficit, along with defect spectroscopy studies, suggest that recombination via deep trap states may be a limiting factor. A comprehensive study of all the intrinsic defects in Sb_{2}Se_{3}is warranted – in this article, we calculate the formation energies and transition levels of these defects using hybrid Density Functional Theory. Our results demonstrate that cation–anion antisite defects have low formation energies, and possess multiple mid-gap transition levels, making them the most likely candidates for previously observed trap states, and possible recombination centres. Suppressing these dominant defects will be crucial for future cell development – thus we also present potential methods to counteract their detrimental effects and allow further improvement in efficiencies.

Type: Article
Title: The complex defect chemistry of antimony selenide
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c9ta02022e
Publisher version: http://doi.org/10.1039/c9ta02022e
Language: English
Additional information: © The Royal Society of Chemistry 2019. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/).
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10073761
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