中国物理B ›› 2010, Vol. 19 ›› Issue (11): 117102-117103.doi: 10.1088/1674-1056/19/11/117102

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Comparisons of ZnO codoped by group IIIA elements (Al, Ga, In) and N: a first-principle study

李平1, 张莉1, 余江应1, 刘果红1, 邓胜华2   

  1. (1)Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China; (2)School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191, China
  • 收稿日期:2010-04-18 修回日期:2010-06-25 出版日期:2010-11-15 发布日期:2010-11-15
  • 基金资助:
    Project supported by the Special Foundation for Young Scientists of Anhui Province, China (Grant No. 2009SQRZ097ZD) and the Foundation of Anhui University of Architecture (Grant No. 20070601).

Comparisons of ZnO codoped by group IIIA elements (Al, Ga, In) and N: a first-principle study

Li Ping(李平)a)†, Deng Sheng-Hua(邓胜华)b), Zhang Li(张莉)a), Yu Jiang-Ying(余江应)a), and Liu Guo-Hong(刘果红) a)   

  1. a Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China; b School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191, China
  • Received:2010-04-18 Revised:2010-06-25 Online:2010-11-15 Published:2010-11-15
  • Supported by:
    Project supported by the Special Foundation for Young Scientists of Anhui Province, China (Grant No. 2009SQRZ097ZD) and the Foundation of Anhui University of Architecture (Grant No. 20070601).

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摘要： The electronic structures and effective masses of the N mono-doped and Al-N, Ga-N, In-N codoped ZnO system have been calculated by a first-principle method, and comparisons among different doping cases are made. According to the results, the impurity states in the codoping cases are more delocalised compared to the N mono-doping case, which means a better conductive behaviour can be obtained by codoping. Besides, compared to the Al-N and Ga-N codoping cases, the hole effective mass of In-N codoped system is much smaller, indicating the p-type conductivity can be more enhanced by In-N codoping.

Abstract: The electronic structures and effective masses of the N mono-doped and Al–N, Ga–N, In–N codoped ZnO system have been calculated by a first-principle method, and comparisons among different doping cases are made. According to the results, the impurity states in the codoping cases are more delocalised compared to the N mono-doping case, which means a better conductive behaviour can be obtained by codoping. Besides, compared to the Al–N and Ga–N codoping cases, the hole effective mass of In–N codoped system is much smaller, indicating the p-type conductivity can be more enhanced by In–N codoping.

Key words: first-principles, ZnO, conductivity, doping

中图分类号:  (III-V and II-VI semiconductors)

  • 61.72.uj
71.15.-m (Methods of electronic structure calculations) 71.18.+y (Fermi surface: calculations and measurements; effective mass, g factor) 71.20.Nr (Semiconductor compounds) 71.55.Gs (II-VI semiconductors) 72.80.Ey (III-V and II-VI semiconductors)