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Lone pair driven anisotropy in antimony chalcogenide semiconductors

Wang, Xinwei; Li, Zhenzhu; Kavanagh, Sean R; Ganose, Alex M; Walsh, Aron; (2022) Lone pair driven anisotropy in antimony chalcogenide semiconductors. Physical Chemistry Chemical Physics , 24 (12) pp. 7195-7202. 10.1039/d1cp05373f. Green open access

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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.

Type: Article
Title: Lone pair driven anisotropy in antimony chalcogenide semiconductors
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/d1cp05373f
Publisher version: https://doi.org/10.1039/D1CP05373F
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/).
Keywords: 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
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10147714
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