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《Journal of Yili Normal University(Natural Science Edition)》 2015-04
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First-principle Calculation of Electronic Structure of N, Hf Sigle-doped and Co-doped ZnO

ZHANG Wen-lei;MA Mei;ZHANG Hang;PENG Cai-yun;RONG Jing-jing;ZHANG Jin-lu;ZHANG Li-li;Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics, College of Physical Science and Technology, Yili Normal University;Department of Scientific Research, Xinjiang Education Institute;School of Physics, National Lab of Solid State Microstructures, Nanjing University;  
In this paper, we calculated and analyzed the lattice constant, electronic band structure and densityof state of pure Zn O, N-doped, Hf-doped and N-Hf co-doped Zn O by first-principles based upon the density func-tion theory(DFT). The calculation results show that, compared with pure Zn O, the volume of single doped showed atrend of increase, while in co-doped only slightly larger than N, and so did the Band gap width. Compared with thefour types of system, the phase of N-Hf co-doped Zn O has a relatively stable structure, relatively narrow band gap,and present a weak n type system when Compared with Hf-doped.
【Fund】: 伊犁师范学院2015年度研究生科研创新项目(2015YSY024)
【CateGory Index】: TN304.2
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