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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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【Citations】
Chinese Journal Full-text Database 1 Hits
1 ZHANG Guang-lei;ZHANG Fei-peng;QIN Guo-qiang;ZENG Hong;ZHANG Xin;ZHANG Jiu-xing;School of Materials Sciences and Engineering,Shijiazhuang Tiedao University;Beijing Key Lab. of Energy Nanomaterials,Advanced Technology & Materials Co. ,Ltd. ,China Iron & Steel Research Institute Group;Key Lab. of Advanced Functional Materials,Chinese Ministry of Education,College of Materials Sciences and Engineering,Beijing University of Technology;;Electronic Structure and Electrical Properties of Ca Doped ZnO Oxide[J];Journal of Synthetic Crystals;2014-08
【Co-citations】
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1 ZHANG Ling-yun1,WU Zhao-cheng2,JIA Ruo-kun1,YANG Yu-lin3(1.School of Chemical Engineering,Northeast Dianli University,Jilin 132012,China; 2.China Petrochemical Co.Ltd.Jilin Branch,Jilin 132012,China; 3.College of Chemical Technology,Harbin Institute of Technology,Harbin 150001,China.);Preparation and photoelectricity performance of carbon doped ZnO[J];Journal of Northeast Normal University(Natural Science Edition);2012-01
2 Shao Tingting;Zhang Fuchun;Cui Hongwei;College of Physics and Electronic Information, Yan′an University;;Density Functional Theory Study on the Electronic Structure and Optical Properties of Sb-doped SnO_2[J];Laser & Optoelectronics Progress;2015-08
3 Shao Tingting;Zhang Fuchun;Cui Hongwei;College of Physics and Electronic Information, Yan′an University;;Density Functional Theory Study on the Electronic Structure and Optical Properties of La, Ce and Nd doped SnO_2[J];Laser & Optoelectronics Progress;2015-09
4 FENG Xian-yang,WANG Pei-ji,ZHANG Chang-wen,LU Yao,JIANG Lei,ZHANG Guo-lian(School of Science,University of Jinan,Jinan 250022,China);First-principle Study on Optical Properties of ZnO Doped with In[J];Journal of Synthetic Crystals;2011-02
5 LI Hongxia1,2,WANG Zhe1,WANG Peiji1(1.School of Physics and Technology,University of Jinan,Jinan 250022,China; 2.Medical Imaging Department,Shandong Medical College,Jinan 250002,China);Electronic Structure and Optical Properties of V Doped SnO_2[J];Journal of University of Jinan(Science and Technology);2013-02
【Secondary Citations】
Chinese Journal Full-text Database 4 Hits
1 ZHANG Fei-peng1,3,Zeng Hong2,Lu Qing-mei3,Zhang Xin3,Zhang Jiu-xing3(1.Institute of Physics,Henan University of Urban Construction,Pingdingshan 467036,P.R.China;2.Beijing Key Laboratory of Energy Nanomaterials,Advance Technology & Materials Co.,Ltd,China Iron & steel Research Institute Group,Beijing 100081,P.R.China 3.College of Materials Science and Engineering,Beijing University of Technology,Beijing 100124,P.R.China);Electronic structures and thermal properties of ZnO oxide[J];Journal of Functional Materials and Devices;2013-02
2 CHEN Yi-chuan;HU Yue-hui;ZHANG Xiao-hua;MA De-fu;LIU Xi-mei;XU Bin;ZHANG Zhi-ming;School of Mechanical and Electronic Engineering,Jingdezhen Ceramic Institute;;Study on Morphologies and Photoluminescent Properties of Al-H Co-doped ZnO Thin Films[J];Journal of Synthetic Crystals;2013-12
3 GUO Bao-zhi;LIU Yong-sheng;WU Xin-fang;FANG Wen-jian;PENG Lin;GAO Tian;Institute of Solar Energy,Shanghai University of Electric Power;College of Environmental and Chemical Engeering,Shanghai University of Electric Power;;First-principles Study on the Interaction between Oxygen Vacancies of ZnO and Doping Atoms[J];Journal of Synthetic Crystals;2014-01
4 SHAO Yu-kun,HAN Shun,LV You-ming,CAO Pei-jiang,LIU Wen-jun, ZENG Yu-xiang,JIA Fang,ZHU De-liang,MA Xiao-cui(Shenzhen Key Laboratory of Special Functional Materials,College of Materials Science and Engineering,Shenzhen University,Shenzhen 518060,China);Influence of Oxygen Flow on the Preferred Orientation of Mg_xZn_(1-x)O Film[J];Journal of Synthetic Crystals;2013-03
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