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<p>This study presents a comprehensive investigation of the structural, electronic, optical, thermodynamic, and thermoelectric properties of the halide double perovskite Cs<sub>2</sub>CeCl<sub>6</sub> using density functional theory (DFT) with the LSDA + mBJ approach in the Wien2k package. Our work is the first to explore the electronic properties of Cs<sub>2</sub>CeCl<sub>6</sub>, identifying it as a p-type semiconductor with a band gap of approximately 1.828&#xa0;eV. Optical analysis reveals strong absorption in the UV-visible range, with a detailed evaluation of the absorption coefficient, electron energy loss, refractive index, extinction coefficient, and the real and imaginary parts of the dielectric tensor and optical conductivity. The observed increase in Debye temperature under pressure suggests enhanced thermal conductivity, crucial for understanding its behavior under varying conditions. Thermoelectric analysis shows that the figure of merit (ZT) improves with higher Seebeck coefficients and electrical conductivity but decreases with increasing thermal conductivity, illustrating the delicate balance needed to optimize thermoelectric performance.</p>

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A DFT study of the structural, electronic, optical, thermoelectric, and thermodynamic properties of the halide double perovskite Cs2CeCl6

  • 期刊论文

  • 发表日期：

    2025年1月17日

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  • A. Jabar,
  • S. Idrissi,
  • L. Bahmad

摘要

This study presents a comprehensive investigation of the structural, electronic, optical, thermodynamic, and thermoelectric properties of the halide double perovskite Cs2CeCl6 using density functional theory (DFT) with the LSDA + mBJ approach in the Wien2k package. Our work is the first to explore the electronic properties of Cs2CeCl6, identifying it as a p-type semiconductor with a band gap of approximately 1.828 eV. Optical analysis reveals strong absorption in the UV-visible range, with a detailed evaluation of the absorption coefficient, electron energy loss, refractive index, extinction coefficient, and the real and imaginary parts of the dielectric tensor and optical conductivity. The observed increase in Debye temperature under pressure suggests enhanced thermal conductivity, crucial for understanding its behavior under varying conditions. Thermoelectric analysis shows that the figure of merit (ZT) improves with higher Seebeck coefficients and electrical conductivity but decreases with increasing thermal conductivity, illustrating the delicate balance needed to optimize thermoelectric performance.