First-Principles Study of La Doping Effects on the Electronic Structures and Photocatalytic Properties of Anatase TiO₂

The effects of doping concentration, position and oxygen vacancy defect on the stability, electronic and optical properties of La-doped anatase TiO₂ have been investigated based on DFT+U method. The calculations indicated that the doping concentration and sites of La affected the stability and band gap of La-doped TiO₂ significantly due to the lattice distortion, which obey the ionic Pauling’s rules and crystal field theories; moreover, the simulated adsorption spectrum shows an obviously increase in the photocatalysis properties, which are in good agreement with recently experimental measurements. The oxygen vacancy defect will enhance the structural stability and the adsorption of visible light in La-doped TiO₂ system, which is important in photocatalytic application.