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<p>Lead-free halide double perovskites (DPs) have emerged as promising candidates for next-generation photovoltaic and optoelectronic applications, owing to their environmental friendliness, structural adaptability, and outstanding stability. In this study, we investigate the structural, electronic, mechanical, and optical properties of the Rb<sub>2</sub>CuBiI<sub>6</sub> double perovskite using first-principles density functional theory (DFT) calculations performed with the CASTEP module. Structural optimization confirms the material’s thermodynamic stability in a cubic phase with the Fm-3&#xa0;m space group. Electronic band structure calculations employing the GGA-PBE functional reveal an indirect band gap of 0.31&#xa0;eV, indicating semiconducting behavior and potential for infrared optoelectronic applications. Mechanical analysis yields a bulk modulus of 17.9 GPa, a Young’s modulus of 21.6 GPa, and a Pugh’s ratio of 2.45, suggesting ductility and mechanical durability. A Poisson’s ratio of 0.32 further reflects good flexibility and resistance to fracture. Optical property evaluation demonstrates strong absorption in the visible to near-infrared range, with an absorption coefficient exceeding 10<sup>5</sup>&#xa0;cm<sup>-1</sup> and a static dielectric constant of 5.8. These findings highlight Rb<sub>2</sub>CuBiI<sub>6</sub> as a stable, lead-free material with great potential for sustainable optoelectronic and solar energy applications.</p>

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Exploring the properties of lead free new double perovskite of Rb2CuBiI6 through first-principles for next-generation optoelectronic applications

  • 期刊论文

  • 发表日期：

    2025年12月24日

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  • Md. Ferdous Rahman,
  • Md. Bulbul Hossain,
  • Md. Rubayed Hasan Pramanik,
  • Tanvir Al Galib,
  • Md. Mahin Tasdid,
  • Aijaz Rasool Chaudhry,
  • Ahmad Irfan

摘要

Lead-free halide double perovskites (DPs) have emerged as promising candidates for next-generation photovoltaic and optoelectronic applications, owing to their environmental friendliness, structural adaptability, and outstanding stability. In this study, we investigate the structural, electronic, mechanical, and optical properties of the Rb2CuBiI6 double perovskite using first-principles density functional theory (DFT) calculations performed with the CASTEP module. Structural optimization confirms the material’s thermodynamic stability in a cubic phase with the Fm-3 m space group. Electronic band structure calculations employing the GGA-PBE functional reveal an indirect band gap of 0.31 eV, indicating semiconducting behavior and potential for infrared optoelectronic applications. Mechanical analysis yields a bulk modulus of 17.9 GPa, a Young’s modulus of 21.6 GPa, and a Pugh’s ratio of 2.45, suggesting ductility and mechanical durability. A Poisson’s ratio of 0.32 further reflects good flexibility and resistance to fracture. Optical property evaluation demonstrates strong absorption in the visible to near-infrared range, with an absorption coefficient exceeding 105 cm-1 and a static dielectric constant of 5.8. These findings highlight Rb2CuBiI6 as a stable, lead-free material with great potential for sustainable optoelectronic and solar energy applications.