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《Journal of Chongqing Normal University(Natural Science)》 2011-02
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First-principles Study of Electronic and Optical Property of Cr-doped and Mn-doped Anatase TiO_2

WANG Wei-hua,FENG Qing(College of Physics and Electronic Engineering,Key Lab of Optics and Engineering,Chongqing Normal University, Chongqing 400047,China)  
In this paper,the band structures,density of states,charge population and optical properties of pure,Cr-doped and Mn-doped anatase-phase TiO2 were studied by using the plane-wave ultrasoft pseudopotentials method based on the density functional theory.The analysis from the band structures,density of states and optical properties showed that there are three new impurity bands located in the middle of band gap in Mn-doped TiO2.The top of impurity band was apart from the conduction band by 0.6 eV and the bottom of the impurity band was at a distance of 0.65 eV from valence band.The impurity bands are formed mainly by the O-atom 2p orbital and the Mn-atom 3d orbital hybridized together.The Cr-doped TiO2 produced a new band near the bottom of conduct band.The top of impurity band was apart from the conduct band by 0.1eV and the bottom of the impurity band was at a distance of 1.3 eV from valence band.The impurity band was composed of the O-atom 2p orbital and the Cr-atom 3d orbital hybridized together.Because of the emergence of impurity level,the band gap became smaller.It is theoretically predicted that Cr-doped and Mn-doped anatase-phase TiO2 would lead to the red shift of absorption wavelength and the increase in coefficience of light absorption.A new absorption peak in the low-energy region,corresponding to energy 0.9 eV has been found experimentally in Cr-doped anatase-phase TiO2.A peak corresponding to energy 0.8 eV has been found experimentally in Mn-doped.The present theoretical conclusion is in agreement with the experimental result.
【Fund】: 重庆市教委自然科学基金(No.kj090801);; 重庆师范大学光学工程重点实验室开放课题(No.0902)
【CateGory Index】: O614.411
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