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<p>In this paper, we present an in-depth study of the structural, electronic, elastic, optical, and photocatalytic characteristics of the KSiCl<sub>3</sub> and LiSiBr<sub>3</sub> lead-free halide perovskites. The formability and structural stability of both materials were confirmed with negative formation energies of − 0.42 Ry and − 0.23 Ry for KSiCl<sub>3</sub>and LiSiBr<sub>3</sub>, respectively. The computed elastic properties confirm the mechanical stability and ductility of both compounds, with Poisson’s ratio values of 0.29 and 0.28 for KSiCl<sub>3</sub> and LiSiBr<sub>3</sub>, respectively. In addition, the HSE functional was utilized to calculate the electronic and optical characteristics, revealing the semiconducting behavior of both perovskites. It was demonstrated that both KSiCl<sub>3</sub> and LiSiBr<sub>3</sub> possess direct band gaps of 1.57&#xa0;eV and 1.53&#xa0;eV, respectively. Both materials exhibit strong optical absorption and low reflectivity in the visible and UV regions, suggesting their potential suitability for photovoltaic applications. The photocatalytic performance was further analyzed by aligning the band edge positions with the redox potentials of water at different pH values, showing that both compounds become thermodynamically favorable for overall water splitting when the pH exceeds 9. Finally, thermal stability was confirmed via AIMD simulations at 300&#xa0;K and 600&#xa0;K.</p>

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Novel KSiCl3 and LiSiBr3 Lead-free Halide Perovskite for Photovoltaic and Photocatalytic Applications: A DFT-based Study

  • 期刊论文

  • 发表日期：

    2025年12月12日

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  • A. Et-Taleb,
  • A. Samih,
  • Salma Naimi,
  • E. Salmani,
  • Z. Fadil,
  • Chaitany Jayprakash Raorane,
  • S. Saadaoui

摘要

In this paper, we present an in-depth study of the structural, electronic, elastic, optical, and photocatalytic characteristics of the KSiCl3 and LiSiBr3 lead-free halide perovskites. The formability and structural stability of both materials were confirmed with negative formation energies of − 0.42 Ry and − 0.23 Ry for KSiCl3and LiSiBr3, respectively. The computed elastic properties confirm the mechanical stability and ductility of both compounds, with Poisson’s ratio values of 0.29 and 0.28 for KSiCl3 and LiSiBr3, respectively. In addition, the HSE functional was utilized to calculate the electronic and optical characteristics, revealing the semiconducting behavior of both perovskites. It was demonstrated that both KSiCl3 and LiSiBr3 possess direct band gaps of 1.57 eV and 1.53 eV, respectively. Both materials exhibit strong optical absorption and low reflectivity in the visible and UV regions, suggesting their potential suitability for photovoltaic applications. The photocatalytic performance was further analyzed by aligning the band edge positions with the redox potentials of water at different pH values, showing that both compounds become thermodynamically favorable for overall water splitting when the pH exceeds 9. Finally, thermal stability was confirmed via AIMD simulations at 300 K and 600 K.