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

Abstract

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.

Authors:
 [1]; ; ;  [2];  [3];  [1]
  1. Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom)
  2. Department of Physics, Kings College London, London WC2R 2LS (United Kingdom)
  3. University College London, Kathleen Lonsdale Materials Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
Publication Date:
OSTI Identifier:
22591441
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 108; Journal Issue: 11; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, 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

Citation Formats

Butler, Keith T., McKechnie, Scott, Azarhoosh, Pooya, Schilfgaarde, Mark van, Scanlon, David O., Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, Walsh, Aron, and Global E"3 Institute and Department of Materials Science and Engineering, Yonsei University, Seoul 120-749. Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells. United States: N. p., 2016. Web. doi:10.1063/1.4943973.
Butler, Keith T., McKechnie, Scott, Azarhoosh, Pooya, Schilfgaarde, Mark van, Scanlon, David O., Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, Walsh, Aron, & Global E"3 Institute and Department of Materials Science and Engineering, Yonsei University, Seoul 120-749. Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells. United States. https://doi.org/10.1063/1.4943973
Butler, Keith T., McKechnie, Scott, Azarhoosh, Pooya, Schilfgaarde, Mark van, Scanlon, David O., Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, Walsh, Aron, and Global E"3 Institute and Department of Materials Science and Engineering, Yonsei University, Seoul 120-749. 2016. "Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells". United States. https://doi.org/10.1063/1.4943973.
@article{osti_22591441,
title = {Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells},
author = {Butler, Keith T. and McKechnie, Scott and Azarhoosh, Pooya and Schilfgaarde, Mark van and Scanlon, David O. and Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE and Walsh, Aron and Global E"3 Institute and Department of Materials Science and Engineering, Yonsei University, Seoul 120-749},
abstractNote = {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.},
doi = {10.1063/1.4943973},
url = {https://www.osti.gov/biblio/22591441}, journal = {Applied Physics Letters},
issn = {0003-6951},
number = 11,
volume = 108,
place = {United States},
year = {Mon Mar 14 00:00:00 EDT 2016},
month = {Mon Mar 14 00:00:00 EDT 2016}
}