Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

Journal article

Ganose, A.M., Matsumoto, S., Buckeridge, J. and Scanlon, D.O. (2018). Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI. Chemistry of Materials. 30, pp. 3827-3835. https://doi.org/10.1021/acs.chemmater.8b01135
AuthorsGanose, A.M., Matsumoto, S., Buckeridge, J. and Scanlon, D.O.
Abstract

Bismuth-based solar absorbers have recently garnered attention due to their promise as cheap, nontoxic, and efficient photovoltaics. To date, however, most show poor efficiencies far below those seen in commercial technologies. In this work, we investigate two such promising materials, BiSI and BiSeI, using relativistic first-principles methods with the aim of identifying their suitability for photovoltaic applications. Both compounds show excellent optoelectronic properties with ideal band gaps and strong optical absorption, leading to high predicted device performance. Using defect analysis, we reveal the electronic and structural effects that can lead to the presence of deep trap states, which may help explain the prior poor performance of these materials. Crucially, detailed mapping of the range of experimentally accessible synthesis conditions allows us to provide strategies to avoid the formation of killer defects in the future.

Year2018
JournalChemistry of Materials
Journal citation30, pp. 3827-3835
Digital Object Identifier (DOI)https://doi.org/10.1021/acs.chemmater.8b01135
Web address (URL)https://pubs.acs.org/doi/full/10.1021/acs.chemmater.8b01135
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Print14 May 2018
Publication process dates
Accepted14 May 2018
Deposited22 Oct 2019
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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