Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells

Keith T. Butler, Scott McKechnie, Pooya Azarhoosh, Mark Van Schilfgaarde, David O. Scanlon, Aron Walsh

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The ternary V-VI-VII chalcohalides consist of one cation and two anions. Trivalent antimony - with a distinctive 5s2 electronic configuration - can be combined with a chalcogen (e.g., S or Se) and halide (e.g., Br or I) to produce photoactive ferroelectric semiconductors with similarities to the Pb halide perovskites. We report - from relativistic quasi-particle self-consistent GW theory - that these materials have a multi-valley electronic structure with several electron and hole basins close to the band extrema. We predict ionisation potentials of 5.3-5.8 eV from first-principles for the three materials, and assess electrical contacts that will be suitable for achieving photovoltaic action from these unconventional compounds.

Original languageEnglish
Article number112103
JournalApplied Physics Letters
Volume108
Issue number11
DOIs
Publication statusPublished - 14 Mar 2016

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elementary excitations
halides
solar cells
alignment
range (extremes)
perovskites
antimony
electronics
ionization potentials
valleys
electric contacts
electronic structure
anions
cations
configurations
electrons

Cite this

Butler, K. T., McKechnie, S., Azarhoosh, P., Van Schilfgaarde, M., Scanlon, D. O., & Walsh, A. (2016). Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells. Applied Physics Letters, 108(11), [112103]. https://doi.org/10.1063/1.4943973

Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells. / Butler, Keith T.; McKechnie, Scott; Azarhoosh, Pooya; Van Schilfgaarde, Mark; Scanlon, David O.; Walsh, Aron.

In: Applied Physics Letters, Vol. 108, No. 11, 112103, 14.03.2016.

Research output: Contribution to journalArticle

Butler, KT, McKechnie, S, Azarhoosh, P, Van Schilfgaarde, M, Scanlon, DO & Walsh, A 2016, 'Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells', Applied Physics Letters, vol. 108, no. 11, 112103. https://doi.org/10.1063/1.4943973
Butler, Keith T. ; McKechnie, Scott ; Azarhoosh, Pooya ; Van Schilfgaarde, Mark ; Scanlon, David O. ; Walsh, Aron. / Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells. In: Applied Physics Letters. 2016 ; Vol. 108, No. 11.
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