Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor

Jonathan M. Skelton; Lee A. Burton; Fumiyasu Oba; Aron Walsh

doi:10.1063/1.4977868

Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor

Jonathan M. Skelton
, Lee A. Burton
, Fumiyasu Oba
, Aron Walsh

Tokyo Institute of Technology
Yonsei University
Imperial College London

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

61 Citations (SciVal)

Abstract

SnS is a semiconductor of interest for next-generation thin-film photovoltaic devices. The ground-state phase is layered with an orthorhombic (Pnma) crystal structure. Anisotropy in the electrical properties has been linked to the low performance of SnS solar cells. These factors make a new cubic phase (π-SnS) of immense practical interest. We report the properties of the recently solved crystal structure (P2₁3) of cubic SnS from first-principles. π-SnS is phonon stable, in contrast to the zincblende phase, and lies 2.2 kJ/mol above the ground state. It features an electronic bandgap of 1.7 eV with a chiral modulation of the band-edge states.

Original language	English
Article number	036101
Journal	APL Materials
Volume	5
Issue number	3
DOIs	https://doi.org/10.1063/1.4977868
Publication status	Published - 1 Mar 2017

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This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

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10.1063/1.4977868Licence: CC BY

Cite this

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title = "Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor",

abstract = "SnS is a semiconductor of interest for next-generation thin-film photovoltaic devices. The ground-state phase is layered with an orthorhombic (Pnma) crystal structure. Anisotropy in the electrical properties has been linked to the low performance of SnS solar cells. These factors make a new cubic phase (π-SnS) of immense practical interest. We report the properties of the recently solved crystal structure (P213) of cubic SnS from first-principles. π-SnS is phonon stable, in contrast to the zincblende phase, and lies 2.2 kJ/mol above the ground state. It features an electronic bandgap of 1.7 eV with a chiral modulation of the band-edge states.",

author = "Skelton, \{Jonathan M.\} and Burton, \{Lee A.\} and Fumiyasu Oba and Aron Walsh",

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doi = "10.1063/1.4977868",

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T2 - A novel phonon-stable chiral semiconductor

AU - Skelton, Jonathan M.

AU - Burton, Lee A.

AU - Oba, Fumiyasu

AU - Walsh, Aron

PY - 2017/3/1

Y1 - 2017/3/1

N2 - SnS is a semiconductor of interest for next-generation thin-film photovoltaic devices. The ground-state phase is layered with an orthorhombic (Pnma) crystal structure. Anisotropy in the electrical properties has been linked to the low performance of SnS solar cells. These factors make a new cubic phase (π-SnS) of immense practical interest. We report the properties of the recently solved crystal structure (P213) of cubic SnS from first-principles. π-SnS is phonon stable, in contrast to the zincblende phase, and lies 2.2 kJ/mol above the ground state. It features an electronic bandgap of 1.7 eV with a chiral modulation of the band-edge states.

AB - SnS is a semiconductor of interest for next-generation thin-film photovoltaic devices. The ground-state phase is layered with an orthorhombic (Pnma) crystal structure. Anisotropy in the electrical properties has been linked to the low performance of SnS solar cells. These factors make a new cubic phase (π-SnS) of immense practical interest. We report the properties of the recently solved crystal structure (P213) of cubic SnS from first-principles. π-SnS is phonon stable, in contrast to the zincblende phase, and lies 2.2 kJ/mol above the ground state. It features an electronic bandgap of 1.7 eV with a chiral modulation of the band-edge states.

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DO - 10.1063/1.4977868

M3 - Article

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SN - 2166-532X

VL - 5

JO - APL Materials

JF - APL Materials

IS - 3

M1 - 036101

ER -

Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor

Abstract

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Multi-Scale Modelling of Hybrid Perovskites for Solar Cells

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

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Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor

Abstract

UN SDGs

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Multi-Scale Modelling of Hybrid Perovskites for Solar Cells

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

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Data for "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor"

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Balena High Performance Computing (HPC) System

High Performance Computing (HPC) Facility

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