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

DOI: 10.1063/1.4943973 DOI Help

Authors: Keith T. Butler (University of Bath) , Scott Mckechnie (Kings College London) , Pooya Azarhoosh (Kings College London) , Mark Van Schilfgaarde (Kings College London) , David O. Scanlon (University College London; Diamond Light Source) , Aron Walsh (University of Bath; Yonsei University,)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Applied Physics Letters , VOL 108

State: Published (Approved)
Published: March 2016

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.

Journal Keywords: II-VI semiconductors; Valence bands; Copper; Ionization potentials; Solar cells

Subject Areas: Materials, Physics

Technical Areas: