article · Journal of Computational Chemistry
Metal halide perovskites are attracting significant interest for optoelectronic devices. Detailed numerical simulations were used to examine the structural, mechanical, and optoelectronic characteristics of two tin-based halide perovskites, NaSnCl3 and KSnCl3. The investigated materials adopt a cubic crystal structure and demonstrate both structural and mechanical stability, alongside ductile behaviour. Electronic structure calculations reveal narrow direct band gaps of 1.36 electronvolts for NaSnCl3 and 1.47 electronvolts for KSnCl3. Furthermore, optical absorption spectra evaluated across a photon energy range of 0 to 20 electronvolts support the suitability of these compounds for deployment in perovskite solar cells and related optoelectronic technologies.
Identifying stable, efficient materials is crucial for advancing solar energy technologies. Tin-based perovskites provide alternative options for energy harvesting. Demonstrating that these specific compounds have favourable electronic band gaps, mechanical ductility, and strong light absorption helps focus laboratory development towards viable candidates for next-generation solar cells.
This work identifies NaSnCl3 and KSnCl3 as candidates for perovskite solar cells and broader optoelectronic devices. The findings could guide photovoltaic cell developers and material scientists seeking non-traditional perovskite compositions. Because the findings are based entirely on numerical simulations, the technology is at an early theoretical stage and requires experimental synthesis and testing before commercial application is possible.
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Abstract Metal halide perovskites are crystalline materials with a sharp increase in popularity and rapidly becoming a major contender for optoelectronic device applications. In this work, we provide the optoelectronic features of a possible novel candidate, ZSnCl 3 (Z = Na/K) Sn‐based on a detailed numerical simulation. The output of the current computations is compared to the results that are currently available, and a respectable agreement is noted. The studied compounds were cubic in nature and structurally stabe. The mechanical properties reflect the mechanical stability and ductility of the proposed materials. The Sn‐based single perovskite compounds proposed in this study are mechanically stable and ductile. The narrow direct band gap for NaSnCl 3 and KSnCl 3 are 1.36 eV and 1.47 eV, respectively, using the HSE06 hybrid function with the Boltztrp2 integrated in Quantum ESPRESSO (QE) software. The effective use of these compounds in perovskite solar cells and other optoelectronic applications was confirmed by optical absorption spectral measurements conducted in the photon energy range of 0–20 eV.
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DOI: 10.1002/jcc.27465
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