中国物理B ›› 2010, Vol. 19 ›› Issue (4): 47101-047101.doi: 10.1088/1674-1056/19/4/047101

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First-principles investigation of N－Ag co-doping effect on electronic properties in p-type ZnO

左春英1, 温 静1, 柏跃磊2   

  1. (1)Arts and Science Department of Heilongjiang August First Land Reclamation University, Daqing 163319, China; (2)Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, China
  • 收稿日期:2009-07-03 修回日期:2009-11-03 出版日期:2010-04-15 发布日期:2010-04-15

First-principles investigation of N－Ag co-doping effect on electronic properties in p-type ZnO

Zuo Chun-Ying(左春英)a), Wen Jing(温静) a), and Bai Yue-Lei(柏跃磊)b)   

  1. a Arts and Science Department of Heilongjiang August First Land Reclamation University, Daqing 163319, China; b Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, China
  • Received:2009-07-03 Revised:2009-11-03 Online:2010-04-15 Published:2010-04-15

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摘要： The geometric structure, band structure and density of states of pure, Ag-doped, N-doped, and N--Ag codoped wurtzite ZnO have been investigated by the first-principles ultra-soft pseudopotential method based on the density functional theory. The calculated results show that the carrier concentration is increased in the ZnO crystal codoped by N and Ag, and the codoped structure is stable and is more in favour of the formation of p-type ZnO.

Abstract: The geometric structure, band structure and density of states of pure, Ag-doped, N-doped, and N--Ag codoped wurtzite ZnO have been investigated by the first-principles ultra-soft pseudopotential method based on the density functional theory. The calculated results show that the carrier concentration is increased in the ZnO crystal codoped by N and Ag, and the codoped structure is stable and is more in favour of the formation of p-type ZnO.

Key words: first-principles, co-doping, ZnO, electronic properties

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
61.72.uj (III-V and II-VI semiconductors) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 61.66.Fn (Inorganic compounds) 72.80.Ey (III-V and II-VI semiconductors)