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<p>Halide perovskites have sparked interest recently due to their immense applications in the field of photovoltaics. Their low-cost fabrication processes and great efficiency have aroused intense scientific attention, with the capacity to revolutionize the field of renewable energy. In this work, we investigate the physical attributes of Cs<sub>2</sub>InSbF<sub>6</sub> is employed using FP-LAPW approach. The exchange-correlation effect is treated using four approximations: LDA, PBE-sol, PBE-GGA and TB-mBJ. The curves for optimized volume, negative formation energy and minimum ground state energies ensure structural stability. The dynamic stability is assessed through phonon curves. The mechanical attributes of Cs<sub>2</sub>InSbF<sub>6</sub> revealed anisotropic and ductile nature with LDA, PBE-sol and PBE-GGA. The band structures revealed direct bandgaps of 1.57&#xa0;eV, 1.58&#xa0;eV, 1.65&#xa0;eV and 2.32&#xa0;eV using LDA, PBE-sol, PBE-GGA and TB-mBJ, respectively. The optical scrutiny of Cs<sub>2</sub>InSbF<sub>6</sub> show large polarization and dispersion in the visible area, and its absorption spectra show significant absorption in this region, making it an attractive choice for photovoltaic applications. Furthermore, thermoelectric response of Cs<sub>2</sub>InSbF<sub>6</sub> with LDA, PBE-sol, PBE-GGA, and TB-mBJ indicates high efficiency in converting waste heat into useful energy.</p>

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The Influence of Multiple Potentials on the Bandgap Improvement and the Physical Properties of Cs2InSbF6 Fluoroperovskite: a DFT Study

  • 期刊论文

  • 发表日期：

    2025年6月18日

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  • Hira Yaseen,
  • Quratul Ain,
  • Hudabia Murtaza,
  • Junaid Munir,
  • Abdullah Ahmed Ali Ahmed,
  • Saif M. H. Qaid,
  • Abdullah S. Aldwayyan

摘要

Halide perovskites have sparked interest recently due to their immense applications in the field of photovoltaics. Their low-cost fabrication processes and great efficiency have aroused intense scientific attention, with the capacity to revolutionize the field of renewable energy. In this work, we investigate the physical attributes of Cs2InSbF6 is employed using FP-LAPW approach. The exchange-correlation effect is treated using four approximations: LDA, PBE-sol, PBE-GGA and TB-mBJ. The curves for optimized volume, negative formation energy and minimum ground state energies ensure structural stability. The dynamic stability is assessed through phonon curves. The mechanical attributes of Cs2InSbF6 revealed anisotropic and ductile nature with LDA, PBE-sol and PBE-GGA. The band structures revealed direct bandgaps of 1.57 eV, 1.58 eV, 1.65 eV and 2.32 eV using LDA, PBE-sol, PBE-GGA and TB-mBJ, respectively. The optical scrutiny of Cs2InSbF6 show large polarization and dispersion in the visible area, and its absorption spectra show significant absorption in this region, making it an attractive choice for photovoltaic applications. Furthermore, thermoelectric response of Cs2InSbF6 with LDA, PBE-sol, PBE-GGA, and TB-mBJ indicates high efficiency in converting waste heat into useful energy.