中国物理B ›› 2013, Vol. 22 ›› Issue (7): 77103-077103.doi: 10.1088/1674-1056/22/7/077103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles study on the effect of high In doping on the conductivity of ZnO

侯清玉a, 李继军a, 迎春a, 赵春旺a, 赵二俊a, 张跃b   

  1. a School of Science, Inner Mongolia University of Technology, Hohhot 010051, China;
    b School of Material Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
  • 收稿日期:2012-07-26 修回日期:2013-03-02 出版日期:2013-06-01 发布日期:2013-06-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51261017 and 21261013), the Ministry of Education "Spring Sunshine" Plan Funding, China, the Natural Science Foundation of Inner Mongolia Autonomous Region, China (Grant No. 2011BS0104), and the College Science Research Project of Inner Mongolia Autonomous Region, China (Grant Nos. NJZY12068 and NJZZ13099).

First-principles study on the effect of high In doping on the conductivity of ZnO

Hou Qing-Yu (侯清玉)a, Li Ji-Jun (李继军)a, Ying Chun (迎春)a, Zhao Chun-Wang (赵春旺)a, Zhao Er-Jun (赵二俊)a, Zhang Yue (张跃)b   

  1. a School of Science, Inner Mongolia University of Technology, Hohhot 010051, China;
    b School of Material Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
  • Received:2012-07-26 Revised:2013-03-02 Online:2013-06-01 Published:2013-06-01
  • Contact: Hou Qing-Yu, Li Ji-Jun E-mail:by0501119@126.com; lijjtom@yahoo.com.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51261017 and 21261013), the Ministry of Education "Spring Sunshine" Plan Funding, China, the Natural Science Foundation of Inner Mongolia Autonomous Region, China (Grant No. 2011BS0104), and the College Science Research Project of Inner Mongolia Autonomous Region, China (Grant Nos. NJZY12068 and NJZZ13099).

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摘要： Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states (DOS) and the band structures (BS) are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.

关键词: wurtzite ZnO, high In doping, conductivity, first principles

Abstract: Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states (DOS) and the band structures (BS) are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.

Key words: wurtzite ZnO, high In doping, conductivity, first principles

中图分类号:  (Methods of electronic structure calculations)

  • 71.15.-m
74.20.Pq (Electronic structure calculations) 72.15.-v (Electronic conduction in metals and alloys)