Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO2 photocatalyst

Electronic and optical properties of pure, N-doped, Fe-doped and (N, Fe)-codoped anatase TiO2 were evaluated, respectively, by using the density functional theory. The results indicate that the elemental doping narrows the band gap of TiO2 and realize its visible-light response activity; and incorporation of Fe into N-doped TiO2 further increases the photocatalytic activity under visible-light irradiation compared with that of the N-doped TiO2.

► A first-principle studies the electronic and optical properties of (N, Fe)-codoped anatase TiO2.
► All the doped system can narrow the band gap and realize visible-light response of anatase.
► (N, Fe)-codoped anatase shows better visible-light photocatalytic activity than mono-doping system.