Huang Gui-Yang, Wang Chong-Yu, Wang Jian-Tao
Department of Physics, Tsinghua University, Beijing 100084, People's Republic of China.
J Phys Condens Matter. 2009 May 13;21(19):195403. doi: 10.1088/0953-8984/21/19/195403. Epub 2009 Apr 16.
A comprehensive investigation of oxygen vacancy and interstitial diffusion in ZnO has been performed using ab initio total energy calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Based on our calculation results, oxygen octahedral interstitials are fast diffusers, contributing to annealing processes, as well as being responsible for the self-diffusion of oxygen for n-type ZnO, and oxygen vacancies are responsible for the self-diffusion of oxygen for p-type ZnO.
利用基于局域密度近似（LDA）和广义梯度近似（GGA）的从头算总能量计算方法，对ZnO中的氧空位和间隙扩散进行了全面研究。根据我们的计算结果，氧八面体间隙原子是快速扩散体，对退火过程有贡献，也是n型ZnO中氧自扩散的原因，而氧空位是p型ZnO中氧自扩散的原因。
