ZnO本征缺陷的第一性原理研究  

The Study of Native Defects ZnO Using First Principle Plane-wave Pseudopotential

作　　者：罗达峰[1] 谭志中[1] 杨建华[1] 丁增辉[2] 

机构地区：[1]南通大学理学院,南通226001 [2]华南师范大学物理与电信工程学院,广州510006

出　　处：《长春理工大学学报（自然科学版）》2009年第4期565-568,576,共5页Journal of Changchun University of Science and Technology(Natural Science Edition)

基　　金：the Education Department of Jiangsu Province(02KJD490001);南通大学自然科学基金(06Z005)

摘　　要：采用基于密度泛函理论的第一性原理平面波赝势方法对纯净ZnO和本征缺陷ZnO的电子结构进行了比较研究。结果表明:纯净ZnO中氧原子或者锌原子的减少都会使得ZnO的禁带宽度增大,O空位与Zn反位是施主缺陷,Zn空位是受主缺陷。O原子的减少,或者Zn原子的增加,都将导致Zn-Zn原子间的相互作用增强,使得Zn-3d电子态不再发生能级分裂,同时氧空位的增多将导致ZnO电导率下降。The electronic structures of pure ZnO and native defects ZnO were calculated by the first principle plane-wave pseudopotential.The results indicates that the band gap of ZnO broadens with decreasing of O or Zn.Vacancy of O and trans-Zn are donor defects.Vacancy of Zn is accept defect.With the decreasing of O or the increasing of Zn,the Zn3d density of state will not split because the interaction of Zn-Zn will be enhanced.The conductivity of ZnO decreases with the increasing of vacancy of O.

关 键 词：能带结构 电子态密度 赝势法 

分 类 号：O47[理学—半导体物理] O77[理学—物理]