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

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Crystals

سال: 2023

ISSN: ['2073-4352']

DOI: https://doi.org/10.3390/cryst13030408