Electronic Structures of Cu/S Co-doped/Anatase TiO 2 by First-principles
AUTOR(ES)
Su, Wei, Zhao, Rui, Zheng, Shukai
FONTE
Matéria (Rio J.)
DATA DE PUBLICAÇÃO
2016-09
RESUMO
ABSTRACT 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.
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