Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells
- Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom)
- Department of Physics, Kings College London, London WC2R 2LS (United Kingdom)
- University College London, Kathleen Lonsdale Materials Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
The ternary V-VI-VII chalcohalides consist of one cation and two anions. Trivalent antimony—with a distinctive 5s{sup 2} 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.
- OSTI ID:
- 22591441
- Journal Information:
- Applied Physics Letters, Vol. 108, Issue 11; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALIGNMENT
ANTIMONY
CATIONS
CHALCOGENIDES
ELECTRONIC STRUCTURE
FERROELECTRIC MATERIALS
HALIDES
HOLES
IONIZATION POTENTIAL
PEROVSKITES
PHOTOVOLTAIC EFFECT
QUASI PARTICLES
RELATIVISTIC RANGE
SEMICONDUCTOR MATERIALS
SOLAR CELLS