https://doi.org/10.1140/epjb/s10051-025-00950-1
Regular Article - Computational Methods
Structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I): a first-principles study
1
Institute of Physics, Bahauddin Zakariya University, Multan, Pakistan
2
Department of Physics, University of Okara, Okara, Pakistan
3
Department of Material Science and Technology, University of Parma, Parma, Italy
4
Department of Electrical Engineering, Taif University, Taif, Saudi Arabia
Received:
28
February
2025
Accepted:
7
May
2025
Published online:
24
May
2025
The structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I) have been systematically delved into within the density functional theory (DFT) framework. Structural stability was confirmed through the ground state energy 
and Born’s mechanical stability criteria, indicating that all compounds retain a stable cubic phase. Mechanical analysis, including Poisson (
) and Pough’s ratios 
suggests the significant ductility, making them suitable for device fabrication. Electronic structure calculations reveal that the bandgap can be tuned via halide substitution, impacting their potential for optoelectronic applications. Optical properties such as absorption, reflectivity, and optical conductivity demonstrate enhanced light-harvesting capabilities, particularly for Cs0.5K0.5SnI3. These findings highlight the potential of potassium-doped tin-based perovskites as promising candidates for photovoltaics, light-emitting diodes, and optical sensors.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
