Theoretical study on the electronic and optical properties of Ce3+-doped TiO2 photocatalysts

► A first-principles study based on the density functional theory has been carried out to evaluate the electronic and optical properties of anatase Ti1−xCexO2 with various cerium concentrations. ► It was found that the Ce incorporation leads to a decrease of Ti 3d states and enhancement of 4f states in the bottom of conduction band. ► t the same time, with the increase of Ce concentration, the band gap decreases gradually, and the optical absorption shifts to long wavelength range. ► In addition, the Ce incorporation results in a decrease of optical absorption in the range of 180-600 nm.