Diffusion of zinc vacancies and interstitials in zinc oxide
Diffusion of zinc vacancies and interstitials in zinc oxide
复制标题
DOI：
10.1063/1.2206559
复制
发表时间：
2006-05-15
影响因子：
4
通讯作者：
Albe, Karsten
中科院分区：
文献类型：
--
作者：
Erhart, Paul;Albe, Karsten
通过第一性原理计算，得到了锌在ZnO中的自扩散系数随化学势和费米能级的变化关系。密度泛函计算结合的攀登图像轻推弹性带方法，以确定迁移障碍的空缺，间隙，和promitialcy跳跃。锌化合物优先扩散到第二近邻位置。它们在低至90-130 K的温度下变得移动的，因此允许快速缺陷退火。在主要是富氧和n型条件下，通过空位机制发生自扩散。(c)2006年，美国物理学会。
The self-diffusion coefficient of zinc in ZnO is derived as a function of the chemical potential and Fermi level from first-principles calculations. Density functional calculations in combination with the climbing image-nudged elastic band method are used in order to determine migration barriers for vacancy, interstitial, and interstitialcy jumps. Zinc interstitials preferentially diffuse to second nearest neighbor positions. They become mobile at temperatures as low as 90-130 K and therefore allow for rapid defect annealing. Under predominantly oxygen-rich and n-type conditions self-diffusion occurs via a vacancy mechanism. (c) 2006 American Institute of Physics.