Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft psendopotential method based on the dens...Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft psendopotential 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 ofphotoexcited electron-hole pairs and the improvement of the photocatalytic activity ofTiO2. The interband transition between OPπ states and Yb4f states make nitrogen and ytterbium doped TiO2 manifest greater absorption coefficients in the visible-light region.展开更多
基金supported by the National Natural Science Foundation of China(No.50862009)the New Century Excellent Talents in University of Ministry of Education,China(No.NCET-04-0915).
文摘Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft psendopotential 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 ofphotoexcited electron-hole pairs and the improvement of the photocatalytic activity ofTiO2. The interband transition between OPπ states and Yb4f states make nitrogen and ytterbium doped TiO2 manifest greater absorption coefficients in the visible-light region.
