First-principle study on anatase TiO₂codoped with nitrogen and ytterbium

Abstract

Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory. The calculated results show that the octahedral dipole moments in TiO2 increase due to the changes in lattice parameters, bond length and charges on atoms, which is very effective for the separation of photoexcited electron-hole pairs and the improvement of the photocatalytic activity of TiO2. The interband transition between OPπ states and Yb4f states make nitrogen and ytterbium doped TiO2 manifest greater absorption coefficients in the visible-light region.