Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor
File(s)aplm_sns_17.pdf (3.82 MB)
Published version
Author(s)
Skelton, JM
Burton, LA
Oba, F
Walsh, A
Type
Journal Article
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.
Date Issued
2017-03-07
Date Acceptance
2017-02-20
Citation
APL Materials, 2017, 5 (3)
ISSN
2166-532X
Publisher
AIP Publishing
Journal / Book Title
APL Materials
Volume
5
Issue
3
Copyright Statement
© 2017 Author(s).
All article content, except where otherwise noted, is licensed under a Creative
Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
[http://dx.doi.org/10.1063/1.4977868]
All article content, except where otherwise noted, is licensed under a Creative
Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
[http://dx.doi.org/10.1063/1.4977868]
Sponsor
The Royal Society
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000398951000010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
UF150657
Subjects
Science & Technology
Technology
Physical Sciences
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Science & Technology - Other Topics
Materials Science
Physics
LOCALIZED WANNIER FUNCTIONS
AUGMENTED-WAVE METHOD
ZINC BLENDE
SOLAR-CELL
THIN-FILMS
SNS
PHASE
DEPOSITION
POLYMORPH
TOOL
Publication Status
Published