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

doi:10.1063/1.4943973

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

Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English
Article number	112103
Journal	Applied Physics Letters
Volume	108
Issue number	11
DOIs	https://doi.org/10.1063/1.4943973
Publication status	Published - 14 Mar 2016

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.

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.4943973

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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 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.",

author = "Butler, {Keith T.} and Scott McKechnie and Pooya Azarhoosh and {Van Schilfgaarde}, Mark and Scanlon, {David O.} and Aron Walsh",

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: {\textcopyright} 2016 AIP Publishing LLC.",

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doi = "10.1063/1.4943973",

language = "English",

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AU - Butler, Keith T.

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AU - Azarhoosh, Pooya

AU - Van Schilfgaarde, Mark

AU - Scanlon, David O.

AU - Walsh, Aron

N1 - 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.

PY - 2016/3/14

Y1 - 2016/3/14

N2 - 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.

AB - 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.

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

Abstract

Bibliographical note

ASJC Scopus subject areas

UN SDGs

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