A Comprehensive First-Principles Investigation of SnTiO₃ Perovskite for Optoelectronic and Thermoelectric Applications

Abstract

In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric properties of cubic phase SnTiO3 employing first-principles calculation are examined. The calculations of all parameters via various potentials such as LDA, PBE-GGA, WC-GGA, PBEsol-GGA, mBJ-GGA, nmBJ-GGA, and HSE are performed. The computed band structure yields an indirect bandgap of 1.88 eV with the HSE approach. The optical parameters have been evaluated through absorption, dispersion, and loss function. For cubic phase SnTiO3, the maximum absorption coefficient α(ω) is 173 × 104 (cm)−1 at high energy region 9 eV. The thermoelectric properties of the SnTiO3 have been explored by the Seebeck coefficient, thermal conductivity, and power factor employing the BoltzTrap code with temperature and chemical potential. Furthermore, the thermodynamic quantities under high pressure (0–120 GPa) and temperature (0–1200 K) are also calculated.

Keywords

• DFT
• FP-LAPW
• electronic properties
• elastic properties
• optical properties
• thermoelectric properties