Computational study of Ba-doped TiO3 perovskites for solar energy applications

The remarkable electrical and optical properties of barium doped TiO₃ perovskite make it an appealing material for optoelectronic applications. This study comprehensively investigates the structural, electrical, and optical characteristics of BaTiO₃ using density functional theory. The electrical characteristics, such as the energy band structure and density of states, were carefully examined. A band gap of 1.92 eV was discovered by the TB-mBJ functional, which is in good agreement with earlier experimental and theoretical findings. The partial density of states analysis reveals that the Ba-p, Ti-d, and O-p states have a significant impact on the material's electronic structure. By evaluating critical variables, the optical properties of BaTiO₃ were investigated. The TB-mBJ approximation indicates that the optical spectrum reveals BaTiO₃ has remarkable properties in the 4−5 eV energy range, making it suitable for solar energy harvesting. Its potential for integration into perovskite solar cells and other optoelectronic devices requiring high optical sensitivity is further corroborated by its low reflectance in this spectrum.