A DFT Study on Structural, Electronic and Optical Properties of La and N co-doped BaTiO3

In recent years, BaTiO
3
has garnered significant attention in research due to its remarkable ability to photocatalytic hydrogen generation. While the fundamental principles, particularly at the molecular level, remain poorly understood, the majority of studies have concentrated on experimental techniques to increase its photocatalytic effectiveness. Our focus in this study is to explore the electronic and optical properties the electronic and optical properties of La+N co-doped BaTiO
3
perovskite. A structure of La and N doped BaTiO
3
was built, and it was then optimized in CASTEP using the GGA-PBE functional with a cutoff energy of 500 eV. Subsequently, the geometric optimization parameters, electronic structure, and optical properties were computed. According to our research, co-doped BaTiO
3
with La+N produces an intermediate state that efficiently lowers the band gap to 1.661 eV. This intermediate state acts as a “springboard” by reducing the energy of the electron transition. The DOS diagram further reveals that the hybridization of N-2p and O-2p is the primary cause of the intermediate state. Additionally, our analysis of the optical characteristics shows that La+N co-doping causes a new absorption peak to appear at 450 nm and extends the absorption edge of BaTiO
3
into the visible spectrum. Overall, our work offers theoretical support for the future investigation of the photophysical properties of BaTiO
3
perovskite doped with rare earth elements and non-metallic elements.