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《Journal of Functional Materials》 2008-06
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First-principles study on nonmetallic cation doping anatase TiO_2

ZHAO Zong-yan,LIU Qing-ju,ZHU Zhong-qi,ZHANG Jin,LIU Qiang (Yunnan Key Laboratory of Nanomaterials &Nanotechnology,Yunnan University,Kunming 650091,China)  
The crystal structure,impurity formation energy,electronic structure and optical properties of anatase TiO2 doping with nonmetallic cation were studied by the plane-wave ultrasoft pseudopotential method based on the first-principles in this paper.The calculations shown that the dipole moments of octahedral in crystal were increase due to the changes of lattice parameters,bond length and charges on atoms,which was very effective for the separation of photogenerated electron-hole pairs;the band gap narrowed and the curves of light absorption red-shifted to visible-light region due to the width of valence band broadening from hybridizing dopants' electrons in p state with O2p states and Ti3d states.All of these results could explain the higher photocatalytic properties of nonmetallic cation-doped anatase TiO2 in visible-light region.
【Fund】: 教育部新世纪优秀人才支持计划资助项目(NCET-04-0915);; 教育部科学技术研究重点资助项目(205147);; 云南省自然科学基金资助项目(2005E0007M)
【CateGory Index】: TN304
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