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This study investigates the structural, electronic, optical, and photovoltaic properties of the lead-free double perovskite Cs₂AgBiCl₆ using density functional theory (DFT). Key optical properties, including dielectric function, absorption, reflectivity, refractive index, energy loss function, and optical conductivity, are analyzed within the [0–10 eV] energy range using the Meta-GGA approach. The optimized lattice parameters are 7.67 Å (Meta-GGA) and 7.77 Å (GGA-PBE), with bandgap energies of 2.14 eV and 1.89 eV, respectively. Photovoltaic performance is assessed through parameters such as open-circuit voltage (Voc), short-circuit current density (Jsc), external quantum efficiency (EQE), and electrical power (P). A maximum Jsc of 15.34 mA/cm2 is achieved at a thickness of 700 nm, highlighting the influence of thickness on device efficiency. These findings demonstrate the potential of Cs₂AgBiCl₆ for photovoltaic applications and provide a theoretical foundation for future experimental studies.

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Study of the Electronic, Optical, and Photovoltaic Properties of Lead-Free Double Perovskite Cs₂AgBiCl₆ Through DFT Calculations

  • 会议论文

  • 发表日期：

    2025年

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  • El Bouanounou Mohamed,
  • Assila Abdelmajid,
  • Said Laasri,
  • Labjar Najoua,
  • El-Kébir Hlil,
  • Yahia Boughaleb,
  • Abdelowahed Hajjaji

摘要

This study investigates the structural, electronic, optical, and photovoltaic properties of the lead-free double perovskite Cs₂AgBiCl₆ using density functional theory (DFT). Key optical properties, including dielectric function, absorption, reflectivity, refractive index, energy loss function, and optical conductivity, are analyzed within the [0–10 eV] energy range using the Meta-GGA approach. The optimized lattice parameters are 7.67 Å (Meta-GGA) and 7.77 Å (GGA-PBE), with bandgap energies of 2.14 eV and 1.89 eV, respectively. Photovoltaic performance is assessed through parameters such as open-circuit voltage (Voc), short-circuit current density (Jsc), external quantum efficiency (EQE), and electrical power (P). A maximum Jsc of 15.34 mA/cm2 is achieved at a thickness of 700 nm, highlighting the influence of thickness on device efficiency. These findings demonstrate the potential of Cs₂AgBiCl₆ for photovoltaic applications and provide a theoretical foundation for future experimental studies.