期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 21, 期 34, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/34/345802
关键词
-
资金
- Ministry of Science and Technology of China [2006CB605102]
Based on ab initio total energy calculations, Li, Na and Ag interstitials are found to be stable with at least a 1.56 eV energy barrier to transform to a zinc substitutional site in ZnO, whereas K interstitial has a relatively small energy barrier at 0.79 eV. The isolated dopant substitutional defects (LiZn, NaZn, KZn and AgZn) are found to be rather stable, with at least a 3.4 eV energy barrier to transform to an interstitial site. All of the dopant interstitials (Lii, Nai, Ki and Agi) are fast diffusers. The diffusion of Li interstitial is isotropic, whereas the diffusion of Na, K and Ag interstitials is highly anisotropic. Fundamental processes of the vacancy-assisted mechanisms are systematically investigated and specific values of the energy barriers are obtained.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据