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<p>The present study explores the structural, electronic structure, optical, thermoelectric, and thermodynamic properties of indium-based fluoro-perovskites CsInF<sub>3</sub> and RbInF<sub>3</sub> for the first time through first-principles calculations. To ensure consistent results, the self-consistent full potential linearized augmented plane wave (FP-LAPW) method was employed, utilizing the modified Becke-Johnson potentials (TB-mBJ) along with the generalized gradient approximation (GGA). The predicted elastic and mechanical characteristics of perovskites under investigation indicate that both of them are mechanically stable, anisotropic, and ductile. Analysing the band structure reveals that CsInF<sub>3</sub> and RbInF<sub>3</sub>exhibit indirect wide-bandgap semiconductors with gaps of 2.857/3.748&#xa0;eV and 2.126/3.115&#xa0;eV (GGA/mBJ), respectively. The optical spectra elucidate high absorption in the UV region and moderate reflectivity, with potential applications in optoelectronics and UV detection. Furthermore, the Debye model has been used to study the thermodynamic features, including Debye temperature at different pressures and temperatures, heat capacity and thermal expansion coefficient of both perovskites. Finally, using Botztrap code, thermoelectric assessments within the temperature variation reveal high Seebeck coefficient values around 200 and 250 µV/K at 100&#xa0;K for both CsInF<sub>3</sub> and RbInF<sub>3,</sub> respectively. Whereas at room temperature, the Seebeck coefficient is around 190 µV/K for CsInF<sub>3</sub> and 200.861 µV/K for RbInF<sub>3</sub>. Further, high figures of merit of 0.80 for CsInF<sub>3</sub> and 0.87 for RbInF<sub>3</sub> were found at 50&#xa0;K, while at 300&#xa0;K, the values of ZT for CsInF<sub>3</sub> and RbInF<sub>3</sub> are predicted to be 0.73 and 0.75, respectively. These findings collectively position the investigated compounds as promising materials for thermoelectric behaviour.</p>

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Unveiling the Mechanical, Electronic Structure, Optical Coating, Thermoelectric and Thermodynamic Characteristics of AInF3 (A = Cs, Rb) Fluoro-perovskite via DFT Study

  • 期刊论文

  • 发表日期：

    2026年3月20日

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  • M. Lani,
  • M. Khenata,
  • F. Chiker,
  • N. Baki,
  • Y. A. Khachai,
  • H. Khachai,
  • R. Khenata,
  • H. R. Jappor,
  • Saleem A. Khan,
  • M. Chikhi,
  • S. Bin-Omran

摘要

The present study explores the structural, electronic structure, optical, thermoelectric, and thermodynamic properties of indium-based fluoro-perovskites CsInF3 and RbInF3 for the first time through first-principles calculations. To ensure consistent results, the self-consistent full potential linearized augmented plane wave (FP-LAPW) method was employed, utilizing the modified Becke-Johnson potentials (TB-mBJ) along with the generalized gradient approximation (GGA). The predicted elastic and mechanical characteristics of perovskites under investigation indicate that both of them are mechanically stable, anisotropic, and ductile. Analysing the band structure reveals that CsInF3 and RbInF3exhibit indirect wide-bandgap semiconductors with gaps of 2.857/3.748 eV and 2.126/3.115 eV (GGA/mBJ), respectively. The optical spectra elucidate high absorption in the UV region and moderate reflectivity, with potential applications in optoelectronics and UV detection. Furthermore, the Debye model has been used to study the thermodynamic features, including Debye temperature at different pressures and temperatures, heat capacity and thermal expansion coefficient of both perovskites. Finally, using Botztrap code, thermoelectric assessments within the temperature variation reveal high Seebeck coefficient values around 200 and 250 µV/K at 100 K for both CsInF3 and RbInF3, respectively. Whereas at room temperature, the Seebeck coefficient is around 190 µV/K for CsInF3 and 200.861 µV/K for RbInF3. Further, high figures of merit of 0.80 for CsInF3 and 0.87 for RbInF3 were found at 50 K, while at 300 K, the values of ZT for CsInF3 and RbInF3 are predicted to be 0.73 and 0.75, respectively. These findings collectively position the investigated compounds as promising materials for thermoelectric behaviour.