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Abstract This study explores the structural, electronic, optical, and thermoelectric properties of barium titanate using density functional theory within GGA and mBJ-GGA frameworks. Structural optimization with the Birch–Murnaghan equation of state shows strong agreement with experimental lattice parameters (4.0207 Å), bulk modulus (165.85 GPa), confirming computational accuracy. The electronic band structure reveals a direct band gap of ~2.7 eV with mBJ-GGA, aligning well with experimental values. Optical properties such as dielectric function, absorption coefficient, and refractive index indicate BaTiO3’s potential in visible and UV optoelectronic applications. Thermoelectric properties, evaluated via Boltzmann transport theory, show that electrical conductivity and the Seebeck coefficient can be tuned through doping and temperature. BaTiO3’s wide band gap limits the power factor (PF = S2σ), reducing its thermoelectric efficiency compared to traditional materials like Bi2Te3. The results highlight the promise of BaTiO3 for applications in energy storage, sensing, and hybrid solar devices through compositional and structural engineering.
Ghebouli et al. (Thu,) studied this question.