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<p>Lead-free perovskite offers promising eco-friendly options for optoelectronic devices while reducing toxicity and environmental impact. For this purpose, halide perovskites have attracted significant interest as photoactive candidates for optoelectronics. In this study, we report the mechanical, structural, thermodynamic and optical properties of AlSnX<sub>3</sub> (X&#xa0;= Cl, Br, I) using first principles calculations. The proposed structures exhibit complete structure stability confirmed through formation energy, tolerance factor, and octahedral factor. The mBJ potential has been used as an exchange-correlation potential for all electronic and optical calculations. The band structure of AlSnCl<sub>3</sub> and AlSnBr<sub>3</sub> reveals their semiconductor nature, characterized by an indirect bandgap (R-X) of 0.75&#xa0;eV and 0.57&#xa0;eV (R-X), respectively, while AlSnI<sub>3</sub> has a direct bandgap of 0.36&#xa0;eV (R-R). The band structure profile is supported by the DOS graphs. We explore these potential in optoelectronic applications by examining their optical properties. All materials showed great optical performance in the visible and U.V wavelengths, which suited well for optoelectronic applications and makes them potential contenders for future optoelectronic devices.</p>

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Investigation of the Lead-Free Perovskites AlSnX3 (X = Cl, Br, I) for Optoelectronic Applications: A First-Principles Analysis

  • 期刊论文

  • 发表日期：

    2025年7月7日

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  • Ahmed S. Jbara,
  • Haider Tawfiq Naeem,
  • Junaid Munir,
  • M. A. Saeed,
  • Toheed Akhter

摘要

Lead-free perovskite offers promising eco-friendly options for optoelectronic devices while reducing toxicity and environmental impact. For this purpose, halide perovskites have attracted significant interest as photoactive candidates for optoelectronics. In this study, we report the mechanical, structural, thermodynamic and optical properties of AlSnX3 (X = Cl, Br, I) using first principles calculations. The proposed structures exhibit complete structure stability confirmed through formation energy, tolerance factor, and octahedral factor. The mBJ potential has been used as an exchange-correlation potential for all electronic and optical calculations. The band structure of AlSnCl3 and AlSnBr3 reveals their semiconductor nature, characterized by an indirect bandgap (R-X) of 0.75 eV and 0.57 eV (R-X), respectively, while AlSnI3 has a direct bandgap of 0.36 eV (R-R). The band structure profile is supported by the DOS graphs. We explore these potential in optoelectronic applications by examining their optical properties. All materials showed great optical performance in the visible and U.V wavelengths, which suited well for optoelectronic applications and makes them potential contenders for future optoelectronic devices.