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《Journal of Atomic and Molecular Physics》 2015-03
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Study of the cobalt concentration influence on Co-doped ZnO by first- principles calculation theory

BAO Xiu-Li;LIN Lin;Institute of Condensed Matter Physics,Yangtze Normal University;College of Sciences,Inner Mongolia University of Technology;  
The electronic structure and optical properties of pure and Co- doped Zn O have been calculated from the first- principles of plane wave ultrasoft pseudopotential method base on density functional theoty. The results show that most of the 3d electron of Co is located near the Fermi level and Oxygen's 2p orbital electrons split at Fermi energy level and apparent interaction between the O 2p and Co 3d,which leads to the valence band electronic shifts to lower energy and the band gap becomes larger,but the change is not obvious with the increase of the doping concentration.; On the other hand,certain changes of the optical properties of Co- doped Zn O take place,i. e.,a new absorption peak happens in Zn O absorption spectrum and blue shift is apparent which is consistent with the experimental results; and the stastics dielectric function larger than pure Zn O,but with the increase of the doping concentration,there is no obvious change.
【Fund】: 重庆市教委科技项目(KJ131319);; 长江师范学院校级项目(2013XJYB012)
【CateGory Index】: O614.241;O641.1
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