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<p>This study investigates the photovoltaic potential of the lead-free double perovskite Cs<sub>2</sub>AgBiI<sub>6</sub> using Density Functional Theory (DFT) with the GGA-PBE functional. We provide a comprehensive analysis of the material’s structural, electronic, optical, and photovoltaic properties. The results demonstrate that Cs<sub>2</sub>AgBiI<sub>6</sub>, with its stable cubic Fm3m structure, exhibits promising characteristics for solar cell applications, including a suitable band gap and strong light absorption in the visible spectrum. To further enhance the material’s performance, we explored the impact of triaxial strain ranging from − 6% to + 6%. The application of tensile strain led to significant improvements in key photovoltaic parameters. Specifically, the short-circuit current density (Jsc) increased by 6% under + 4% strain, reaching 29.39&#xa0;mA/cm<sup>2</sup>, while the power output (P) improved by 30% at + 5% strain, achieving 29.23 mW/cm<sup>2</sup>. These enhancements highlight the potential of strain engineering as a strategy to optimize the optoelectronic properties of Cs<sub>2</sub>AgBiI<sub>6</sub> for efficient solar energy conversion.</p>

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Strain Engineering for Enhanced Photovoltaic Performance of Lead-Free Cs2AgBiI6 Double Perovskite: Insights from Density Functional Theory

  • 期刊论文

  • 发表日期：

    2025年3月15日

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  • El bouanounou Mohamed,
  • Assila Abdelmajid,
  • El macouti nour el haq,
  • Laasri Said,
  • Hlil El-kebir,
  • Boughaleb Yahia,
  • Hajjaji Abdelowahed

摘要

This study investigates the photovoltaic potential of the lead-free double perovskite Cs2AgBiI6 using Density Functional Theory (DFT) with the GGA-PBE functional. We provide a comprehensive analysis of the material’s structural, electronic, optical, and photovoltaic properties. The results demonstrate that Cs2AgBiI6, with its stable cubic Fm3m structure, exhibits promising characteristics for solar cell applications, including a suitable band gap and strong light absorption in the visible spectrum. To further enhance the material’s performance, we explored the impact of triaxial strain ranging from − 6% to + 6%. The application of tensile strain led to significant improvements in key photovoltaic parameters. Specifically, the short-circuit current density (Jsc) increased by 6% under + 4% strain, reaching 29.39 mA/cm2, while the power output (P) improved by 30% at + 5% strain, achieving 29.23 mW/cm2. These enhancements highlight the potential of strain engineering as a strategy to optimize the optoelectronic properties of Cs2AgBiI6 for efficient solar energy conversion.