Lone pair driven anisotropy in antimony chalcogenide semiconductors
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Published online version
Author(s)
Wang, Xinwei
Li, Zhenzhu
Kavanagh, Sean
Ganose, Alex
Walsh, Aron
Type
Journal Article
Abstract
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these materials is their anisotropic crystal structures, which are composed of quasi-one-dimensional (1D) [Sb4X6]n ribbons. The interaction between ribbons has been reported to be van der Waals (vdW) in nature and Sb2X3 are thus commonly classified in the literature as 1D semiconductors. However, based on first-principles calculations, here we show that inter-ribbon interactions are present in Sb2X3 beyond the vdW regime. The origin of the anisotropic structures is related to the stereochemical activity of the Sb 5s lone pair according to electronic structure analysis. The impacts of structural anisotropy on the electronic, dielectric and optical properties relevant to solar cells are further examined, including the presence of higher dimensional Fermi surfaces for charge carrier transport. Our study provides guidelines for optimising the performance of Sb2X3-based photovoltaics via device structuring based on the underlying crystal anisotropy.
Date Issued
2022-03-09
Date Acceptance
2022-02-15
Citation
Physical Chemistry Chemical Physics, 2022, 2022 (12)
ISSN
1463-9076
Publisher
Royal Society of Chemistry
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
2022
Issue
12
Copyright Statement
© the Owner Societies 2022. This article is licensed under aCreative Commons Attribution 3.0 Unported Licence (https://creativecommons.org/licenses/by/3.0/)
License URL
Sponsor
Engineering & Physical Science Research Council (E
Identifier
https://pubs.rsc.org/en/content/articlelanding/2022/CP/D1CP05373F
Grant Number
EP/T033231/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
SB2SE3 THIN-FILMS
ELECTRONIC-PROPERTIES
OPTICAL-PROPERTIES
SOLAR-CELLS
ABSORBER MATERIALS
CRYSTAL-STRUCTURE
1ST-PRINCIPLES
EFFICIENCY
MECHANISM
DEFECTS
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status
Published online
Date Publish Online
2022-03-09