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《Journal of Synthetic Crystals》 2015-01
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First-Principle Study on the Electronic Structures and Optical Properties of(Ag,N) Co-doped Anatase TiO_2

GONG Chang-wei;WANG Jia-heng;FU Xian-kai;JIAO Jun-rong;CHAI Yue-sheng;College of Materials Science and Engineering,Taiyuan University of Science and Technology;  
The crystal structure,electronic structure and optical properties of Pure anatase TiO2,Ag doped,N doped and Ag-N co-doped anatase TiO2 were studied by using the first-principles calculation method based on density functional theory. The calculated results show that the crystal package is expanded and the lattice is distorted apparently in doped TiO2. Some news energy impurity levels appear in the forbidden band gap of Ag-N co-doped TiO2. Conduction band moves down and width of band gap decreases to 1. 34 e V,which leads to the red shift of the optical absorption edges to visible-light region and to increase in coefficient of both ultraviolet and visible absorption, thereby facilitating the enhancement of the photocatalytic efficiency.
【Fund】: 国家自然科学青年基金(11204199);; 山西省大学生UIT项目(2012239);; 太原科技大学UIT项目(XJ2012015)
【CateGory Index】: O469
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