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

24 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 - 2016 Mar 14

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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