ZnO本征缺陷的第一性原理计算  

First-principles Calculation of Native Point Defects in ZnO

作　　者：万齐欣[1,2] 熊志华[1] 刘国栋[2] 李冬梅[2] 江风益[1] 

机构地区：[1]南昌大学材料科学研究所,教育部发光材料与器件工程研究中心,江西南昌330047 [2]江西科技师范学院江西光电子与通信重点实验室,江西南昌330038

出　　处：《南昌大学学报（理科版）》2008年第6期557-559,共3页Journal of Nanchang University(Natural Science)

基　　金：863纳米专项基金资助项目(2003AA302160);863光电子主课题资助项目(2005AA311010);江西科技师院校级课题资助项目(KY20072Y011)

摘　　要：采用基于密度泛函理论的第一性原理赝势法对ZnO本征缺陷的几何结构、杂质形成能和电子结构进行了比较系统的研究。研究表明,OZn、Oi和VZn以受主的形式存在;ZnO和Zni以施主的形式存在。其中,Zni的形成能最小,因此Zni的存在正是未掺杂ZnO是n型半导体的原因。计算结果与其它研究者的实验结果相吻合。Using first - principles methods based on density functional theory and pseudopotentials, a study on native point defects in ZnO has been performed. The calculated conclusions which include the geometric structure,the formation energy and the electronic structure of ZnO with native point defects reveal that oxygen antisites,oxygen inter- stitials and zinc vacancies behave as acceptors while zinc antisites and zinc interstitials are donors. Furthermore,the formation energy of zinc interstitials is smallest. As a result,the zinc interstitials are the main reason why the undoped ZnO is n -type semiconductor. It is also found that our results are in good agreement with other calculated and experimental results.

关 键 词：ZNO 第一性原理 电子结构 

分 类 号：TN304.02[电子电信—物理电子学]