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Chinese Journal of High Pressure Physics  > 2011  >  25(6): 519-525.
LI  Sheng-Zhi, LIU  Jin-Chao, YANG  Xiang-Dong, JIANG  De-Qiong. First-Principles Study of Al, N Codoped p-Type ZnS[J]. Chinese Journal of High Pressure Physics, 2011, 25(6): 519-525. doi: 10.11858/gywlxb.2011.06.007
Citation: LI  Sheng-Zhi, LIU  Jin-Chao, YANG  Xiang-Dong, JIANG  De-Qiong. First-Principles Study of Al, N Codoped p-Type ZnS[J]. Chinese Journal of High Pressure Physics, 2011, 25(6): 519-525. doi: 10.11858/gywlxb.2011.06.007
shu

First-Principles Study of Al, N Codoped p-Type ZnS

doi: 10.11858/gywlxb.2011.06.007
  • 1.

    Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;

  • 2.

    Institute of Solid State Physics & School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu  610068, China

  • Received Date: 13 Sep 2010
  • Rev Recd Date: 20 Dec 2010
  • Publish Date: 15 Dec 2011
    Abstract
  • The electronic structures of pure ZnS, N-doped and Al-N codoped zinc-blende ZnS were calculated by using first-principles ultrasoft pseudo-potential approach of the planar wave based upon the density functional theory, and the band structure, density of states and Mulliken charge population were studied. The calculated results revealed that N-doped ZnS caused formation of deep N acceptor levels in the band gap and the carriers (hole) which were provided by N 2p states were localized near the top of the valence band. But the codoping calculation revealed that the acceptor levels showed broadening and non-localizing, and the concentration of impurities, the stability of the system were enhanced. Our calculations indicate that codoping of Al and N is in more favor of the formation of p-type ZnS.

     

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