A comprehensive study on SrxCa_1-xTiO₃ perovskites using DFT and experimental approach for thermoelectric and optical applications

The current work explores various parameters of SrxCa1-xTiO3 perovskites for advanced optical and thermoelectric applications. These compositions were simulated using a density functional approach prior to experimental observations to predict different properties, focusing on optical and thermoelectric responses. The uniform and phase-pure crystalline compositions were fabricated for experimental outcomes. The crystallographic and compositional information revealed a cubic crystal structure without the presence of any other element or impurity phase. The pristine calcium titanate exhibited a uniform rod-like morphology, which was tactically altered upon Sr incorporation into the structure, with increased length and thickness of rods. A notable contribution of Ca-d, Ti-d, O-p, and Sr-d orbitals was observed by density of states analysis. The Sr content effectively modified the CaTiO3 thermoelectric features by tuning the Seebeck coefficient and power factor. The highly Sr-containing composition showed the maximum epsilon, reflectivity, and refractive index as approximate to 3.65, approximate to 150, and approximate to 2.47, respectively, in experimentally evaluated parameters. Surprisingly, the measured CaTiO3 band gap remarkably reduced from 2.90 eV to 1.60 eV upon Sr incorporation. Various enhanced parameters of SrxCa1-xTiO3 perovskites are signifying their effectiveness for future optical and electronic devices.