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This study examined the structural, electrical, optical, and thermoelectric characteristics of a cubic-phase material, Rb2AgBiCl6, with a bandgap of 1.895 eV, using density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) exchange correlation potential. The octahedral, Goldschmidt tolerance factor and new tolerance factor depicts structure stability of the perovskite. The electronic structure analysis reveals that the material possesses an indirect bandgap, making it suitable for applications in optoelectronic devices. Its potential for photonics applications is highlighted by optical characteristics including dielectric constant, optical conductivity, and energy loss function calculations. Additionally, the Seebeck coefficient is used to estimate the figure of merit (ZT), and its utility in thermoelectric devices is demonstrated by electrical and thermal conductivity at various temperatures. The combination of a suitable bandgap, stable cubic structure, strong optical absorption and appropriate ZT value suggests that this material could be a promising candidate optoelectronic and thermoelectric applications.

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DFT Study of Rb2AgBiCl6’s Optoelectronic, Thermoelectric, and Structural Stability: A Leading Perovskite for Solar Cell

  • 会议论文

  • 发表日期：

    2025年

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  • Karishma Sharma,
  • Hansraj Karwasara,
  • Nidhi Choudhary,
  • Kishor Kumar,
  • Amit Soni,
  • Jagrati Sahariya

摘要

This study examined the structural, electrical, optical, and thermoelectric characteristics of a cubic-phase material, Rb2AgBiCl6, with a bandgap of 1.895 eV, using density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) exchange correlation potential. The octahedral, Goldschmidt tolerance factor and new tolerance factor depicts structure stability of the perovskite. The electronic structure analysis reveals that the material possesses an indirect bandgap, making it suitable for applications in optoelectronic devices. Its potential for photonics applications is highlighted by optical characteristics including dielectric constant, optical conductivity, and energy loss function calculations. Additionally, the Seebeck coefficient is used to estimate the figure of merit (ZT), and its utility in thermoelectric devices is demonstrated by electrical and thermal conductivity at various temperatures. The combination of a suitable bandgap, stable cubic structure, strong optical absorption and appropriate ZT value suggests that this material could be a promising candidate optoelectronic and thermoelectric applications.