Electronic Structures of Cu/S Co-doped/Anatase TiO2 by First-principles

The structural parameters, band structures and density of states of anatase TiO2 co-doped with Cu and S were calculated by first-principles based on the density functional theory. The results indicate that the volumes of the co-doped TiO2 increase due to the lattice distortion. The calculated X-ray diffraction pattern shows that the crystal phase of TiO2 is still kept as anatase after Cu and S co-doping. The band gap of TiO2 broadened when S substitutes for Ti or O along with Cu substitutes for Ti. The calculated partial density of states shows that the impurity energy levels mainly come from the Cu 3d and S 3p orbital. The calculated results may provide some theoretical foundations for the photocatalytic activity enhancement of TiO2 co-doped with Cu and S.