First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO  

作　　者：黄贵洋 王崇愚 王建涛 

机构地区：[1]Department of Physics,Tsinghua University [2]Institute of Physics,Chinese Academy of Sciences

出　　处：《Chinese Physics B》2010年第1期257-261,共5页中国物理B（英文版）

基　　金：Project supported by "973 Project" of Ministry of Science and Technology of China (Grant No. 2006CB605102)

摘　　要：A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated （0001） surface in wnrtzite ZnO was performed. The 0 vacancy and interstitial are found to diffuse much more easily in surface than in bulk. The Zn vacancy has a similar migration barrier for both bulk and surface, but has much smaller barrier for the diffuse-in process. The Zn interstitial is difficult to diffuse in the surface directly, but it can diffuse into the bulk relatively easily. Specific values of corresponding migration barriers are obtained.A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated （0001） surface in wnrtzite ZnO was performed. The 0 vacancy and interstitial are found to diffuse much more easily in surface than in bulk. The Zn vacancy has a similar migration barrier for both bulk and surface, but has much smaller barrier for the diffuse-in process. The Zn interstitial is difficult to diffuse in the surface directly, but it can diffuse into the bulk relatively easily. Specific values of corresponding migration barriers are obtained.

关 键 词：SEMICONDUCTOR surface diffusion first-principles calculation 

分 类 号：O474[理学—半导体物理]