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

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45 Citations (Scopus)


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
Issue number11
Publication statusPublished - 2016 Mar 14

Bibliographical note

Funding Information:
We thank J. M. Frost for useful discussions, and acknowledge membership of the UKs HPC Materials Chemistry Consortium, which is funded by EPSRC Grant No. EP/L000202. The work has also been supported by EPSRC through Grant Nos. EP/M009580/1, EP/J017361/1, EP/ M009602/1, and EP/M011631/1. This work benefited from membership of the UK Materials Design Network. Data access statement: The crystal structures reported in this work are available in an on-line repository https://github.com/WMDgroup/ Crystal- structures and the MacroDensity code is freely available from https://github.com/WMD-group/ MacroDensity.

Publisher Copyright:
© 2016 AIP Publishing LLC.

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)


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