Comparative simulation and experimental investigations on Ba1-xCaxTiO3 perovskites for optical and thermoelectric applications

This study explores the various properties of Ca_xBa_1-xTiO₃ perovskites, focusing on its electronic, optical, and thermoelectric response through density functional theory and experimental methods. The findings reveal that Ca containing BaTiO₃ compositions exhibit enhanced optical parameters, which makes these strong choice for optoelectronic devices. The density of states demonstrates substantial contributions of O-p states in the valence band and the Ti-d state within conduction band, forming a p-d hybridization that is crucial to the material’s electronic structure. The thermoelectric properties improve with Ca content, demonstrating a higher Seebeck coefficient and improved thermoelectric figure of merit, despite lower electrical conductivity. X-ray diffraction analysis confirms a phase pure cubic crystal structure. Optical analysis shows improved refractive index, absorption, and conductivity. The study reports the decrease in band gap from 2.96 eV for pure BaTiO₃ to 2.5 eV for a maximum Ca containing composition. The results indicate that Ca incorporated BaTiO₃ could be utilized as a potential material for optical, as well as thermoelectric applications.