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<p>This study delivers a thorough evaluation of the structural, mechanical, electronic, thermoelectric, optical, and thermodynamic characteristics of the double perovskites Cs<sub>2</sub>CaMCl<sub>6</sub> (M = Ge, Pb). The analysis was carried out using first-principles calculations grounded in Density Functional Theory (DFT). For improved accuracy, the computational approach combined the Local Spin Density Approximation (LSDA) with the modified Becke–Johnson (mBJ) potential, as implemented in the WIEN2k simulation package. The investigated materials crystallize in the cubic structure, exhibiting lattice parameters of 10.447 Å for Cs<sub>2</sub>CaGeCl<sub>6</sub> and 10.794 Å for Cs<sub>2</sub>CaPbCl<sub>6</sub>. Mechanical analysis confirms that both compounds are mechanically stable and anisotropic, with Cs<sub>2</sub>CaGeCl<sub>6</sub> exhibiting brittle behavior, while Cs<sub>2</sub>CaPbCl<sub>6</sub> demonstrates ductility. The calculated bandgaps for Cs<sub>2</sub>CaGeCl<sub>6</sub> and Cs<sub>2</sub>CaPbCl<sub>6</sub> are 3.643&#xa0;eV and 4.044&#xa0;eV, respectively, highlighting their potential as wide-bandgap materials. Moreover, the Cs<sub>2</sub>CaMCl<sub>6</sub> (M = Ge, Pb) double perovskites exhibit exceptional optoelectronic properties. These findings position the compounds as strong contenders for various advanced technological applications. Furthermore, the evaluation of their thermoelectric and thermodynamic behaviors highlights exceptional features, reinforcing their potential use in thermoelectric devices and systems designed for waste heat recovery.</p>

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DFT Investigation of Physical Properties of the Double Perovskites Cs2CaMCl6 (M = Ge or Pb)

  • 期刊论文

  • 发表日期：

    2025年9月30日

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  • S. El Kamli,
  • Y. Selmani,
  • A. Jabar,
  • L. Bahmad,
  • A. Kassou-Ou-Ali

摘要

This study delivers a thorough evaluation of the structural, mechanical, electronic, thermoelectric, optical, and thermodynamic characteristics of the double perovskites Cs2CaMCl6 (M = Ge, Pb). The analysis was carried out using first-principles calculations grounded in Density Functional Theory (DFT). For improved accuracy, the computational approach combined the Local Spin Density Approximation (LSDA) with the modified Becke–Johnson (mBJ) potential, as implemented in the WIEN2k simulation package. The investigated materials crystallize in the cubic structure, exhibiting lattice parameters of 10.447 Å for Cs2CaGeCl6 and 10.794 Å for Cs2CaPbCl6. Mechanical analysis confirms that both compounds are mechanically stable and anisotropic, with Cs2CaGeCl6 exhibiting brittle behavior, while Cs2CaPbCl6 demonstrates ductility. The calculated bandgaps for Cs2CaGeCl6 and Cs2CaPbCl6 are 3.643 eV and 4.044 eV, respectively, highlighting their potential as wide-bandgap materials. Moreover, the Cs2CaMCl6 (M = Ge, Pb) double perovskites exhibit exceptional optoelectronic properties. These findings position the compounds as strong contenders for various advanced technological applications. Furthermore, the evaluation of their thermoelectric and thermodynamic behaviors highlights exceptional features, reinforcing their potential use in thermoelectric devices and systems designed for waste heat recovery.