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<p>A DFT based study is carried out to explore the physical properties of halide double perovskites (HDPs) Rb<sub>2</sub>InSbX<sub>6</sub> (X = Cl, F). The results revealed that both Rb<sub>2</sub>InSbF<sub>6</sub> and Rb<sub>2</sub>InSbCl<sub>6</sub> maintain a cubic structure with nonmagnetic ground states. The negative value of Rb<sub>2</sub>InSbX<sub>6</sub> (X = Cl, F). Confirm their structural stability. The electronic band structures (BS) calculated using modified Becke-Johnson potential reveal the semiconducting nature along with the direct bandgaps (E<sub>g</sub>) of 2.12&#xa0;eV and 1.03&#xa0;eV for Rb<sub>2</sub>InSbF<sub>6</sub> and Rb<sub>2</sub>InSbCl<sub>6</sub>, respectively. Optical analysis revealed peak absorption in the VIS-UV regions, with the ɛ₂(ω) component showing prominent peaks at 2.97&#xa0;eV for Rb<sub>2</sub>InSbCl₆ and 4.0&#xa0;eV for Rb<sub>2</sub>InSbF<sub>6</sub>, indicating their potential use in photovoltaics. At zero energy, the static refractive index values are 2.21 for Rb<sub>2</sub>InSbCl₆ and 1.79 for Rb<sub>2</sub>InSbF₆. The elastic anisotropy factor for Rb<sub>2</sub>InSbF₆ was found to be 0.48, while for Rb<sub>2</sub>InSbCl₆, it was 0.36, indicating anisotropy in their elastic properties. Thermoelectric (TE) calculations indicated a high figure of merit of 0.9 which suggest high potential of these HDPs for TE uses. Our research suggests that these two new double perovskites could emerge as favorable alternatives for advanced optoelectronic and TE applications due to their enhanced efficiencies.</p>

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First-Principles Insights into the Physical Properties of the Complex Halide Double Perovskite Materials Rb2InSbX6 (X = Cl, F)

  • 期刊论文

  • 发表日期：

    2025年1月27日

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  • Hassane Mes-Adi,
  • R. Bousbih,
  • Mohamed S. Soliman,
  • Sadia Murtaza,
  • Gamil A. A. M. Al-Hazmi,
  • Nasarullah,
  • Mahvish Shaheen,
  • Mubashir Nazar

摘要

A DFT based study is carried out to explore the physical properties of halide double perovskites (HDPs) Rb2InSbX6 (X = Cl, F). The results revealed that both Rb2InSbF6 and Rb2InSbCl6 maintain a cubic structure with nonmagnetic ground states. The negative value of Rb2InSbX6 (X = Cl, F). Confirm their structural stability. The electronic band structures (BS) calculated using modified Becke-Johnson potential reveal the semiconducting nature along with the direct bandgaps (Eg) of 2.12 eV and 1.03 eV for Rb2InSbF6 and Rb2InSbCl6, respectively. Optical analysis revealed peak absorption in the VIS-UV regions, with the ɛ₂(ω) component showing prominent peaks at 2.97 eV for Rb2InSbCl₆ and 4.0 eV for Rb2InSbF6, indicating their potential use in photovoltaics. At zero energy, the static refractive index values are 2.21 for Rb2InSbCl₆ and 1.79 for Rb2InSbF₆. The elastic anisotropy factor for Rb2InSbF₆ was found to be 0.48, while for Rb2InSbCl₆, it was 0.36, indicating anisotropy in their elastic properties. Thermoelectric (TE) calculations indicated a high figure of merit of 0.9 which suggest high potential of these HDPs for TE uses. Our research suggests that these two new double perovskites could emerge as favorable alternatives for advanced optoelectronic and TE applications due to their enhanced efficiencies.