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<p>In recent years, lead-free halide perovskites have drawn significant interest as safer alternatives to lead-based materials, especially in solar cells and optoelectronic devices, due to growing concerns about the toxicity of lead. In this study, we explore how doping RbSnF₃ with indium (In) affects its structural and electronic properties. RbSnF₃ has a cubic crystal structure (space group Pm-3&#xa0;m, No. 221), and we used density functional theory (DFT) to carry out our analysis. We also looked at the optical properties of the undoped (pristine) material to better understand its behavior. The calculations were done using the Ultra-Soft Pseudopotential (USPP) method within the generalized gradient approximation (GGA), using the Perdew-Burke-Ernzerhof (PBE) functional to account for exchange and correlation effects. After optimizing the lattice parameters, we analyzed bond lengths, band structure, density of states, and optical response. Our optimized structure closely matches previously reported data, which supports the accuracy of our approach. The band structure of undoped RbSnF₃ shows a direct band gap of 1.748&#xa0;eV at the Γ-point, making it a strong candidate for optoelectronic applications. Interestingly, when 12.5% of the Sn atoms are replaced with In, the band gap decreases significantly to 1.192&#xa0;eV, suggesting that indium doping could be a useful strategy for tuning the material’s electronic properties.</p>

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Re-designing lead-free halide perovskite RbSnF₃: structural and electronic band gap modifications induced by Indium doping using density functional theory

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月29日

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  • Merve Özcan,
  • Debidatta Behera,
  • Aiswarya Priyambada,
  • Sanat Kumar Mukherjee

摘要

In recent years, lead-free halide perovskites have drawn significant interest as safer alternatives to lead-based materials, especially in solar cells and optoelectronic devices, due to growing concerns about the toxicity of lead. In this study, we explore how doping RbSnF₃ with indium (In) affects its structural and electronic properties. RbSnF₃ has a cubic crystal structure (space group Pm-3 m, No. 221), and we used density functional theory (DFT) to carry out our analysis. We also looked at the optical properties of the undoped (pristine) material to better understand its behavior. The calculations were done using the Ultra-Soft Pseudopotential (USPP) method within the generalized gradient approximation (GGA), using the Perdew-Burke-Ernzerhof (PBE) functional to account for exchange and correlation effects. After optimizing the lattice parameters, we analyzed bond lengths, band structure, density of states, and optical response. Our optimized structure closely matches previously reported data, which supports the accuracy of our approach. The band structure of undoped RbSnF₃ shows a direct band gap of 1.748 eV at the Γ-point, making it a strong candidate for optoelectronic applications. Interestingly, when 12.5% of the Sn atoms are replaced with In, the band gap decreases significantly to 1.192 eV, suggesting that indium doping could be a useful strategy for tuning the material’s electronic properties.