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Comparisons of ZnO codoped by group IIIA elements (Al, Ga, In) and N: a first-principle study
Authors:Li Ping  Deng Sheng-Hu  Zhang Li  Yu Jiang-Ying and Liu Guo-Hong
Institution:Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China;School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191, China;Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China;Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China;Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China
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.
Keywords:first-principles  ZnO  conductivity  doping
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