Kuthanazhi, Brinda, Banerjee, Debalina, Maslennikov, Dmitry, Vasylenko, Andrij, Scheifers, Jan Phillip, Hawkins, Cara, Ritchie, Danny, Robertson, Craig, Zanella, marco, Manning, Troy, Daniels, Luke, Filip, Marina, Dyer, Matthew, Herz, Laura, John, Claridge and Rosseinsky, Matthew (2026) Discovery of two new Cu-Sn chalco-halides for potential solar absorber applications. [Data Collection]
Description
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; CuSn2SI3 and Cu0.35Sn5.29S2I7, 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 Sn4S2I4 layers are a common structural motif in both. These Sn4S2I4 layers are connected by Cu2I2 layers and disordered Cu-Sn-I layers, forming the three-dimensional structures of CuSn2SI3 and Cu0.35Sn5.29S2I7 respectively. Electronic band structure calculations using density functional theory show the presence of a direct band gap in CuSn2SI3 and suggest anisotropic transport, in line with the layered structure of the compound. A mixture of the two compounds with ~86% CuSn2SI3, 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 s. 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.
| Keywords: | chalcohalides, Computationally guided materials discovery, multiple anion, Solar absorbers |
|---|---|
| Date Deposited: | 16 Mar 2026 14:41 |
| Last Modified: | 16 Mar 2026 14:41 |
| DOI: | 10.17638/datacat.liverpool.ac.uk/3072 |
| URI: | https://datacat.liverpool.ac.uk/id/eprint/3072 |
Available Files
Full Archive
Creative Commons: Attribution 4.0 |
Creative Commons: Attribution 4.0 |
Creative Commons: Attribution 4.0 |
Creative Commons: Attribution 4.0 |
Read me
Creative Commons: Attribution 4.0 |