Discovery of two new Cu-Sn chalco-halides for potential solar absorber applications

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Kuthanazhi, Brinda, Banerjee, Debalina, Maslennikov, Dmitry, Vasylenko, Andrij ORCID: 0000-0002-6933-0628, Scheifers, Jan P, Hawkins, Cara J, Ritchie, Daniel, Robertson, Craig M, Zanella, Marco, Manning, Troy D ORCID: 0000-0002-7624-4306 et al (show 6 more authors) , Daniels, Luke M ORCID: 0000-0002-7077-6125, Filip, Marina R, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Herz, Laura M, Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2026) Discovery of two new Cu-Sn chalco-halides for potential solar absorber applications JOURNAL OF MATERIALS CHEMISTRY A, 14 (27). pp. 17257-17271. ISSN 2050-7488, 2050-7496

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Abstract

We explore multiple-cation chalco–halide phase fields evaluated by their synthetic accessibility using machine learning models. Exploratory synthesis guided by computational tools leads to the discovery of two new compounds; CuSn<inf>2</inf>SI<inf>3</inf> and Cu<inf>0.35</inf>Sn<inf>5.29</inf>S<inf>2</inf>I<inf>7</inf>, their structures, and electronic and optical properties are reported herein. This is the first report of a stable quaternary compound in the Cu–Sn–S–I phase field. The two new compounds show related crystal structures where Sn<inf>4</inf>S<inf>2</inf>I<inf>4</inf> layers are a common structural motif in both. These Sn<inf>4</inf>S<inf>2</inf>I<inf>4</inf> layers are connected by Cu<inf>2</inf>I<inf>2</inf> layers and disordered Cu–Sn–I layers, forming the three-dimensional structures of CuSn<inf>2</inf>SI<inf>3</inf> and Cu<inf>0.35</inf>Sn<inf>5.29</inf>S<inf>2</inf>I<inf>7</inf> respectively. Electronic band structure calculations using density functional theory show the presence of a direct band gap in CuSn<inf>2</inf>SI<inf>3</inf> and suggest anisotropic transport, in line with the layered structure of the compound. A mixture of the two compounds with ∼86% CuSn<inf>2</inf>SI<inf>3</inf>, shows a band gap in the visible region, close to 2.1 eV and a significant photo-induced charge carrier mobility of ∼1.3 cm² V⁻¹ s⁻¹. This demonstrates Cu–Sn chalco–halides can form a promising phase space to explore for solar absorber materials, with further design and tuning of band gap.

Item Type:	Article
Uncontrolled Keywords:	3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences, Machine Learning and Artificial Intelligence
Divisions:	Faculty of Science & Engineering Faculty of Science & Engineering > School of Physical Sciences Faculty of Science & Engineering > School of Physical Sciences > Chemistry
Depositing User:	Symplectic Admin
Date Deposited:	13 Apr 2026 08:53
Last Modified:	16 Jun 2026 05:14
DOI:	10.1039/d5ta06204g
Open Access URL:	https://doi.org/10.1039/D5TA06204G
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3197876
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