Issue 12, 2022

Lone pair driven anisotropy in antimony chalcogenide semiconductors

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.

Graphical abstract: Lone pair driven anisotropy in antimony chalcogenide semiconductors

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
24 Nov 2021
Accepted
15 Feb 2022
First published
09 Mar 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 7195-7202

Lone pair driven anisotropy in antimony chalcogenide semiconductors

X. Wang, Z. Li, S. R. Kavanagh, A. M. Ganose and A. Walsh, Phys. Chem. Chem. Phys., 2022, 24, 7195 DOI: 10.1039/D1CP05373F

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