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<p>Lead-free double perovskites are becoming increasingly renowned as environmentally friendly materials for energy applications. This study utilizes density functional theory (DFT) to examine the structural, electrical, optical, thermoelectric, and elastic properties of Li<sub>2</sub>InSbX<sub>6</sub> (X = Cl, Br). The compounds were verified to be stable in the cubic phase using tolerance factor and formation energy calculations. To obtain a more detailed description of the electronic and optical properties, bandgap calculations were conducted with the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential, as the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) has been known to underestimate bandgaps in semiconductors. The band structure calculations revealed a direct bandgap of 1.28&#xa0;eV for Li<sub>2</sub>InSbCl<sub>6</sub>, and 0.42&#xa0;eV for Li<sub>2</sub>InSbBr<sub>6</sub>. Both compounds demonstrated relatively strong visible-light absorption and a favorable optical response, which indicates their suitability in photovoltaic applications. Additionally, the findings on transport properties indicate that the materials have high thermal and electrical conductivity and should display optimal thermoelectric behavior at room temperature. The elastic constants and negative formation energy values of Li<sub>2</sub>InSbX<sub>6</sub> (X = Cl, Br) were calculated, confirming that the compound is mechanically and thermodynamically stable. The evaluated Poisson’s ratio and anisotropy parameters indicated that both materials exhibit brittle behavior and anisotropic mechanical characteristics. This study highlights Li<sub>2</sub>InSbX<sub>6</sub> (X = Cl, Br) as stable and nontoxic materials with high potential in solar and thermoelectric applications.</p>

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Ab Initio Study of the Structural, Electronic, Optical, Transport, and Elastic Properties of Lithium-based Double Perovskites Li2InSbX6 (X = Cl, Br) for Green Energy Harvesting

  • 期刊论文

  • 发表日期：

    2026年4月10日

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  • Khubaib Iqbal,
  • M. Basit Shakir,
  • Hummaira Khan,
  • Amna Parveen,
  • Zeesham Abbas,
  • Lamia Abu El Maati

摘要

Lead-free double perovskites are becoming increasingly renowned as environmentally friendly materials for energy applications. This study utilizes density functional theory (DFT) to examine the structural, electrical, optical, thermoelectric, and elastic properties of Li2InSbX6 (X = Cl, Br). The compounds were verified to be stable in the cubic phase using tolerance factor and formation energy calculations. To obtain a more detailed description of the electronic and optical properties, bandgap calculations were conducted with the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential, as the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) has been known to underestimate bandgaps in semiconductors. The band structure calculations revealed a direct bandgap of 1.28 eV for Li2InSbCl6, and 0.42 eV for Li2InSbBr6. Both compounds demonstrated relatively strong visible-light absorption and a favorable optical response, which indicates their suitability in photovoltaic applications. Additionally, the findings on transport properties indicate that the materials have high thermal and electrical conductivity and should display optimal thermoelectric behavior at room temperature. The elastic constants and negative formation energy values of Li2InSbX6 (X = Cl, Br) were calculated, confirming that the compound is mechanically and thermodynamically stable. The evaluated Poisson’s ratio and anisotropy parameters indicated that both materials exhibit brittle behavior and anisotropic mechanical characteristics. This study highlights Li2InSbX6 (X = Cl, Br) as stable and nontoxic materials with high potential in solar and thermoelectric applications.