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<p>In this study, the optoelectronic, structural, thermal and thermoelectric properties of CsLaO<sub>2</sub>, HgMgO<sub>2</sub>, KInO<sub>2</sub>, and RbInO<sub>2</sub> were investigated based on density functional theory incorporated in the Wien2K code, the semi-classical Boltzmann approximation integrated in the BoltzTraP program, and the quasi-harmonic Debye model implemented in the Gibbs2 program. The four compounds exhibit semiconductor character with indirect band gaps: 3.97 eV (Γ-A) for KInO<sub>2</sub>, 4 eV (Γ-H) for RbInO<sub>2</sub>, 2.82 eV (M-L) and CsLaO<sub>2</sub> and 0.3 eV (Γ-A) for HgMgO2. The effect of temperature on the heat capacity, thermal expansion coefficient, and entropy and lattice thermal conductivity was also studied. Furthermore, the optical properties of the studied compounds, including reflection and refractive coefficients, optical conductivity, and the optical absorption coefficient, were investigated to ascertain their suitability for use in photovoltaic applications. Furthermore, this study investigated the dependence of the thermoelectric parameters, including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and factor of merit, on temperature and electron/hole concentration.</p>

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Computational insights into optoelectronic, thermodynamic, and thermoelectric properties of CsLaO2, HgMgO2, KInO2, and RbInO2 Delafossite Oxides

  • 期刊论文

  • 发表日期：

    2025年9月12日

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  • Mohammed Elamin Ketfi,
  • Saber Saad Essaoud,
  • Said M. Al Azar,
  • Anas Y. Al-Reyahi

摘要

In this study, the optoelectronic, structural, thermal and thermoelectric properties of CsLaO2, HgMgO2, KInO2, and RbInO2 were investigated based on density functional theory incorporated in the Wien2K code, the semi-classical Boltzmann approximation integrated in the BoltzTraP program, and the quasi-harmonic Debye model implemented in the Gibbs2 program. The four compounds exhibit semiconductor character with indirect band gaps: 3.97 eV (Γ-A) for KInO2, 4 eV (Γ-H) for RbInO2, 2.82 eV (M-L) and CsLaO2 and 0.3 eV (Γ-A) for HgMgO2. The effect of temperature on the heat capacity, thermal expansion coefficient, and entropy and lattice thermal conductivity was also studied. Furthermore, the optical properties of the studied compounds, including reflection and refractive coefficients, optical conductivity, and the optical absorption coefficient, were investigated to ascertain their suitability for use in photovoltaic applications. Furthermore, this study investigated the dependence of the thermoelectric parameters, including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and factor of merit, on temperature and electron/hole concentration.