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<p>These materials present a promising avenue for the development of environmentally benign and long-term stable photovoltaic technologies due to their inherent non-toxic composition and enhanced structural durability. While extensive research has been conducted on the optoelectronic characteristics of Cs<sub>2</sub>AgBiCl<sub>6</sub> and Cs<sub>2</sub>AgBiBr<sub>6</sub>. In this study, we performed an in-depth investigation of the cubic phase crystallography of Cs<sub>2</sub>AgBiCl<sub>6</sub> and Cs<sub>2</sub>AgBiBr<sub>6</sub> double perovskites utilizing density functional theory (DFT) with the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), the Tran-Blaha modified Becke-Johnson potential (TB-mBJ), and spin-orbit coupling (SOC) corrections. Electronic band structure analysis confirms that both halide-based double perovskites possess an indirect bandgap, attributed to the extensive delocalization of the valence band maximum (VBM) and conduction band minimum (CBM). This results in reduced effective charge carrier masses and induces notable cationic disorder within the Ag<sup>+</sup> and Bi<sup>3+</sup> sublattices. The optical response of pristine Cs<sub>2</sub>AgBiCl<sub>6</sub> and Cs<sub>2</sub>AgBiBr<sub>6</sub> further underscores their potential applicability in photovoltaic and optoelectronic technologies.</p>

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First-Principles Insights into the Multifunctional Properties of Cs₂AgBiX₆ (X = Cl, Br) Using GGA, GGA + SOC, and TB-mBJ Potentials

  • 期刊论文

  • 发表日期：

    2025年7月19日

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  • Anuj Kumar,
  • Ekta Gupta,
  • Nazia Iram,
  • Aman Kumar

摘要

These materials present a promising avenue for the development of environmentally benign and long-term stable photovoltaic technologies due to their inherent non-toxic composition and enhanced structural durability. While extensive research has been conducted on the optoelectronic characteristics of Cs2AgBiCl6 and Cs2AgBiBr6. In this study, we performed an in-depth investigation of the cubic phase crystallography of Cs2AgBiCl6 and Cs2AgBiBr6 double perovskites utilizing density functional theory (DFT) with the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), the Tran-Blaha modified Becke-Johnson potential (TB-mBJ), and spin-orbit coupling (SOC) corrections. Electronic band structure analysis confirms that both halide-based double perovskites possess an indirect bandgap, attributed to the extensive delocalization of the valence band maximum (VBM) and conduction band minimum (CBM). This results in reduced effective charge carrier masses and induces notable cationic disorder within the Ag+ and Bi3+ sublattices. The optical response of pristine Cs2AgBiCl6 and Cs2AgBiBr6 further underscores their potential applicability in photovoltaic and optoelectronic technologies.