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Volume 29 Issue 2
Jun 2015
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Chinese Journal of High Pressure Physics  > 2015  >  29(2): 129-135.
YU Xiao-Ying, LI Fan-Sheng, ZHANG Fei-Peng, FANG Hui, LU Qing-Mei, ZHANG Xin. Electronic Structure and Electrical Properties of Mg-Substituted ZnO Oxide[J]. Chinese Journal of High Pressure Physics, 2015, 29(2): 129-135. doi: 10.11858/gywlxb.2015.02.007
Citation: YU Xiao-Ying, LI Fan-Sheng, ZHANG Fei-Peng, FANG Hui, LU Qing-Mei, ZHANG Xin. Electronic Structure and Electrical Properties of Mg-Substituted ZnO Oxide[J]. Chinese Journal of High Pressure Physics, 2015, 29(2): 129-135. doi: 10.11858/gywlxb.2015.02.007
shu

Electronic Structure and Electrical Properties of Mg-Substituted ZnO Oxide

doi: 10.11858/gywlxb.2015.02.007
  • 1.

    Department of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo 532200, China

  • 2.

    Key Laboratory of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Sciences and Engineering, Beijing University of Technology, Beijing 100124, China

  • 3.

    College of Science, Henan University of Urban Construction, Pingdingshan 467036, China)

  • Received Date: 06 Mar 2014
  • Rev Recd Date: 07 May 2014
    Abstract
  • The lattice structure, electronic sructure and electrical properies of the Mg doped ZnO have been systematically investigated by the ultro-soft pseudo-potentials based on the density functional theory calculations under the generallized gradient approximation.The calculational and analyzing results show the shrinked lattice and the increased direct band gap of 1.2 eV of the Mg doped ZnO system.There are newly formed bands near the -40 eV.The bands near Fermi level are composed by the Mgp, Zn p, Zn d, O p, Mg s, Zn s, O s electrons and strong hybridizations between them are found.The carriers of the bands formed by Zn p, Zn d, O p electrons hop to the bands formed by the s, and then the electrical conduction is accomplished.The carrier effective mass, density of states as well as the carrier concentration near Fermi level are increased for the Mg doped system.The electrical conductivity should be enhanced by Mg doping for ZnO.

     

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