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

Abstract A first-principles study based on the density functional theory has been carried out to evaluate the electronic and optical properties of anatase Ti 1− x Ce x O 2 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. At 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.