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<p>We report a detailed first-principles investigation of the structural, electronic, optical, and thermoelectric properties of CaXO₃ (X = Si, Ge, Ti) perovskites using density functional theory with both GGA and mBJ-GGA functionals. Optimized lattice constants CaSiO₃ (3.6073 Å), CaGeO₃ (3.7775 Å), CaTiO₃ (3.8811 Å) reflect systematic variation with B-site cation size. Energy–volume optimization confirms structural stability, while phonon dispersions show no imaginary frequencies, indicating dynamical stability. All compounds are indirect-gap semiconductors, with band gaps strongly dependent on the computational method. Optical absorption edges span the UV to near-visible range, suggesting promise for optoelectronic and photovoltaic applications. Thermoelectric transport analysis at 400&#xa0;K reveals favorable Seebeck coefficients and electrical conductivity profiles. Electron density difference mapping for CaGeO₃ highlights mixed ionic–covalent bonding in Ge–O linkages and primarily ionic Ca–O interactions. These integrated findings demonstrate the tunable potential of CaXO₃ perovskites for energy conversion and advanced optical devices.</p>

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Structural, electronic, optical, and thermoelectric properties of CaXO₃ (X = Si, Ge, Ti) perovskite for photovoltaics and optical devices

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月10日

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  • M. Fatmi,
  • M. A. Ghebouli,
  • K. Bouferrache,
  • B. Ghebouli,
  • S. Alomairy,
  • Mustafa Jaipallah Abdelmageed Abualreish,
  • Aseel Smerat,
  • Murat Yaylacı

摘要

We report a detailed first-principles investigation of the structural, electronic, optical, and thermoelectric properties of CaXO₃ (X = Si, Ge, Ti) perovskites using density functional theory with both GGA and mBJ-GGA functionals. Optimized lattice constants CaSiO₃ (3.6073 Å), CaGeO₃ (3.7775 Å), CaTiO₃ (3.8811 Å) reflect systematic variation with B-site cation size. Energy–volume optimization confirms structural stability, while phonon dispersions show no imaginary frequencies, indicating dynamical stability. All compounds are indirect-gap semiconductors, with band gaps strongly dependent on the computational method. Optical absorption edges span the UV to near-visible range, suggesting promise for optoelectronic and photovoltaic applications. Thermoelectric transport analysis at 400 K reveals favorable Seebeck coefficients and electrical conductivity profiles. Electron density difference mapping for CaGeO₃ highlights mixed ionic–covalent bonding in Ge–O linkages and primarily ionic Ca–O interactions. These integrated findings demonstrate the tunable potential of CaXO₃ perovskites for energy conversion and advanced optical devices.