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<p>The structural, elastic, mechanical, electrical, and magnetic characteristics of the chalcogenide perovskite CaXS<sub>3</sub> (where X = Sn, Zr, and Hf) have been reported in this paper. We employed the Perdew-Burke-Ernzerhof generalised gradient (PBE-GGA) and TB-mBJ approximation to account for the exchange and correlation effects. Our computed lattice parameters agree well with the experimental and earlier theoretical findings. Assessing the elastic constants is critical for understanding materials’ mechanical and elastic properties. We have calculated various electronic properties to determine the electronic band gap values of CaSnS<sub>3</sub>, CaZrS<sub>3</sub>, and CaHfS<sub>3</sub>, which are 0.7911, 1.247, and 1.5420&#xa0;eV, respectively. These properties include the dielectric constant (real and imaginary parts), reflectivity, refractive index, optical absorption coefficient, and energy loss. The magnetic properties confirm the nonmagnetic nature of CaSnS<sub>3</sub>, CaZrS<sub>3</sub>, and CaHfS<sub>3</sub> chalcogenide perovskites. These materials are suitable for use in solar cells.</p>

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Computational analysis of chalcogenide perovskites CaXS3 (X = Sn, Zr, and Hf) for photovoltaics applications

  • 期刊论文

  • 发表日期：

    2025年9月22日

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  • Anuj Kumar,
  • Sarvendra Kumar,
  • Sushil Kumar,
  • Aditya Sharma,
  • Vivek Kumar Nautiyal,
  • Aman Kumar,
  • Nazia Iram

摘要

The structural, elastic, mechanical, electrical, and magnetic characteristics of the chalcogenide perovskite CaXS3 (where X = Sn, Zr, and Hf) have been reported in this paper. We employed the Perdew-Burke-Ernzerhof generalised gradient (PBE-GGA) and TB-mBJ approximation to account for the exchange and correlation effects. Our computed lattice parameters agree well with the experimental and earlier theoretical findings. Assessing the elastic constants is critical for understanding materials’ mechanical and elastic properties. We have calculated various electronic properties to determine the electronic band gap values of CaSnS3, CaZrS3, and CaHfS3, which are 0.7911, 1.247, and 1.5420 eV, respectively. These properties include the dielectric constant (real and imaginary parts), reflectivity, refractive index, optical absorption coefficient, and energy loss. The magnetic properties confirm the nonmagnetic nature of CaSnS3, CaZrS3, and CaHfS3 chalcogenide perovskites. These materials are suitable for use in solar cells.