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<p>This study presents a comprehensive first-principles investigation of the structural, electronic, optical, and thermoelectric properties of lead-free double perovskites Li<sub>2</sub>InCuX<sub>6</sub> (X = Cl, F) using the FP-LAPW method. Structural and phonon analyses confirm the thermodynamic and dynamical stability of both compounds. The mBJ-based electronic calculations reveal direct band gaps of 0.774&#xa0;eV (Cl) and 1.153&#xa0;eV (F), indicating their suitability for optoelectronic applications. Halide substitution significantly influences bonding strength, resulting in enhanced mechanical rigidity and thermal stability in Li<sub>2</sub>InCuF<sub>6</sub>. Optical analysis shows strong absorption in the visible–UV region, while thermoelectric calculations demonstrate promising performance with maximum ZT values approaching 0.80 at high temperatures. Li<sub>2</sub>InCuCl<sub>6</sub> exhibits a higher power factor, whereas Li<sub>2</sub>InCuF<sub>6</sub> benefits from lower thermal conductivity and superior high-temperature efficiency. These results highlight the effectiveness of halide engineering in tuning multifunctional properties for energy harvesting and optoelectronic applications.</p>

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Band gap engineering and thermoelectric energy conversion in Li2InCuX6 (X = Cl, F) Double Perovskites

  • 期刊论文

  • 发表日期：

    2026年6月19日

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  • Mounir Abbad,
  • Rafik Souiah,
  • Ahmed Azzouz-Rached,
  • Wafa S. Aljuaid,
  • Eman M. Alshehri,
  • Hind Albalawi,
  • Saleha Qissi,
  • Essam A. Al-Ammar,
  • Vineet Tirth,
  • Nasir Rahman

摘要

This study presents a comprehensive first-principles investigation of the structural, electronic, optical, and thermoelectric properties of lead-free double perovskites Li2InCuX6 (X = Cl, F) using the FP-LAPW method. Structural and phonon analyses confirm the thermodynamic and dynamical stability of both compounds. The mBJ-based electronic calculations reveal direct band gaps of 0.774 eV (Cl) and 1.153 eV (F), indicating their suitability for optoelectronic applications. Halide substitution significantly influences bonding strength, resulting in enhanced mechanical rigidity and thermal stability in Li2InCuF6. Optical analysis shows strong absorption in the visible–UV region, while thermoelectric calculations demonstrate promising performance with maximum ZT values approaching 0.80 at high temperatures. Li2InCuCl6 exhibits a higher power factor, whereas Li2InCuF6 benefits from lower thermal conductivity and superior high-temperature efficiency. These results highlight the effectiveness of halide engineering in tuning multifunctional properties for energy harvesting and optoelectronic applications.