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Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials

Ganose, AM; Butler, KT; Walsh, A; Scanlon, DO; (2016) Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials. Journal of Materials Chemistry A , 4 (6) pp. 2060-2068. 10.1039/C5TA09612J. Green open access

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Abstract

Bismuth-based solar absorbers are of interest due to similarities in the chemical properties of bismuth halides and the exceptionally efficient lead halide hybrid perovskites. Whilst they both experience the same beneficial relativistic effects acting to increase the width of the conduction band, bismuth is non-toxic and non-bioaccumulating, meaning the impact of environmental contamination is greatly reduced. Here, we use hybrid density functional theory, with the addition of spin orbit coupling, to examine two candidate bismuth containing photovoltaic absorbers, BiSI and BiSeI, and show that they possess electronic structures suitable for photovoltaic applications. Furthermore, we calculate band alignments against commonly used hole transporting and buffer layers, which indicate band misalignments are likely to be the source of the poor efficiencies reported for devices containing these materials. Based on this we have suggested alternative device architectures expected to result in improved power conversion efficiencies.

Type: Article
Title: Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/C5TA09612J
Publisher version: http://dx.doi.org/10.1039/C5TA09612J
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
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/1474811
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