Electronic Structures of Cu/S Co-doped/Anatase TiO 2 by First-principles

Materia

Su, Wei¹  Zhao, Rui¹  Zheng, Shukai¹ 

[1] Hebei University, Baoding, China

关键词: Anatase TiO2;    Cu/S co-doping;    first-principles.;   

DOI  :  10.1590/S1517-707620160003.0057

学科分类：工程和技术（综合）

来源: Universidade Federal do Rio de Janeiro * Coordenacao dos Programas de Pos-Graduacao de Engenharia

【 摘 要 】

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.

【 授权许可】

CC BY