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

• DFT calculations of Ca doped BaTiO 3 . • Growth of phase pure uniform thin films. • Crystallographic studies show the cubic structure. • Optical parameters were significantly changed. • Band gap was reduced with doping. This study explores the various properties of Ca x Ba 1-x TiO 3 perovskites, focusing on its electronic, optical, and thermoelectric response through density functional theory and experimental methods. The findings reveal that Ca containing BaTiO 3 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 BaTiO 3 to 2.5 eV for a maximum Ca containing composition. The results indicate that Ca incorporated BaTiO 3 could be utilized as a potential material for optical, as well as thermoelectric applications.