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《Journal of Materials Science and Engineering》 2015-03
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First-principles study on Cd-O Codoped ZnTe

LI Wen-ming;WU Yi;LIU Chen-ji;ZHENG Shu-kai;YAN Xiao-bing;College of Electronic and Informational Engineering,Hebei University;Research Center for Computational Materials and Device Simulations,Hebei University;  
Using the plane wave ultra-soft pseudo-potential method based on the density function theory,the geometry,band structures,density of states,absorption spectra and dielectric function for the pure,Cddoped,O-doped and Cd-O codoped ZnTe were calculated.The calculated results show that the lattice of the ZnTe is distorted after doping,and the Cd-doped ZnTe has the greatest lattice mismatch;these three kinds of doping can decrease the forbidden band width of ZnTe and introduce impurity energy levels.The forbidden band widths of O-doped and Cd-O codped ZnTe have a significant change,and results in a different degree of redshift in the absorption band edge of doped ZnTe.
【Fund】: 国家自然科学基金资助项目(61306098);; 国家留学基金资助项目(2014-3012);; 国家级大学生创新训练项目(201410075002)
【CateGory Index】: O469
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