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<p>A 2D RbSnI<sub>3</sub> perovskite compound has been comprehensively analysed with respect to its electronic, optical, phonon, and thermodynamic properties, as derived from detailed computational simulations and graphical representations. The electronic band structure reveals a direct bandgap of 0.37&#xa0;eV at the Γ point, indicative of a narrow-gap semiconductor suitable for infrared (IR) optoelectronic applications, with valence and conduction bands shaped by I-5p and Sn-5p hybridization. Optical properties, including refractive index, extinction coefficient, absorption, dielectric function, optical conductivity, loss function, and reflectivity, highlight strong ultraviolet (UV) absorption and IR transparency, positioning RbSnI<sub>3</sub> as a versatile material for photovoltaics and photonics. The phonon dispersion and density of states confirm dynamic stability with minor soft modes, suggesting thermal resilience. At the same time, the Raman spectrum identifies key vibrational modes at 50–200&#xa0;cm<sup>−1</sup>, reflecting the [SnI6] octahedral dynamics. Thermodynamic analysis shows a linear Debye temperature increase to 1200&#xa0;K, a free energy minimum at intermediate temperatures, and a heat capacity plateau around 55–60 units, underscoring robust lattice stability. These properties collectively establish 2D RbSnI<sub>3</sub> as a promising lead-free alternative for flexible electronics, with tuneable characteristics via strain or layer engineering for optimized performance in energy harvesting and sensing technologies.</p>

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Electronic, Optical, and Thermodynamic Properties of 2D RbSnI3 Perovskite: A Promising Lead-Free Material for Infrared Optoelectronics

  • 期刊论文

  • 发表日期：

    2026年5月4日

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  • Karam Chand,
  • Mitesh B. Solanki,
  • G. D. Jadav,
  • S. H. Gediya,
  • Nisha Mahepal,
  • Yash Ghoda

摘要

A 2D RbSnI3 perovskite compound has been comprehensively analysed with respect to its electronic, optical, phonon, and thermodynamic properties, as derived from detailed computational simulations and graphical representations. The electronic band structure reveals a direct bandgap of 0.37 eV at the Γ point, indicative of a narrow-gap semiconductor suitable for infrared (IR) optoelectronic applications, with valence and conduction bands shaped by I-5p and Sn-5p hybridization. Optical properties, including refractive index, extinction coefficient, absorption, dielectric function, optical conductivity, loss function, and reflectivity, highlight strong ultraviolet (UV) absorption and IR transparency, positioning RbSnI3 as a versatile material for photovoltaics and photonics. The phonon dispersion and density of states confirm dynamic stability with minor soft modes, suggesting thermal resilience. At the same time, the Raman spectrum identifies key vibrational modes at 50–200 cm−1, reflecting the [SnI6] octahedral dynamics. Thermodynamic analysis shows a linear Debye temperature increase to 1200 K, a free energy minimum at intermediate temperatures, and a heat capacity plateau around 55–60 units, underscoring robust lattice stability. These properties collectively establish 2D RbSnI3 as a promising lead-free alternative for flexible electronics, with tuneable characteristics via strain or layer engineering for optimized performance in energy harvesting and sensing technologies.