ZnO复合本征缺陷的第一性原理研究  

First-Principle Study on Native Defect Complexes in ZnO

作　　者：张晨宏[1] 赵凤岐[1] 张国庆[1] 张敏[1] 姬延明 

机构地区：[1]内蒙古师范大学物理与电子信息学院,内蒙古呼和浩特010022

出　　处：《内蒙古师范大学学报（自然科学汉文版）》2014年第3期307-310,共4页Journal of Inner Mongolia Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(11264027);内蒙古师范大学"十百千"人才培养基金项目(RCPY-2-2012-K-039);内蒙古自治区2013年硕士研究生科研创新项目(S20131013502)

摘　　要：利用密度泛函理论下的第一性原理平面波赝势法,研究了纤锌矿ZnO不同复合本征缺陷的形成能,并在O/Zn=1、O/Zn>1(富氧)和O/Zn<1(富锌)的情况下进行了数值计算.结果显示,O/Zn=1时,Oi-VO缺陷的形成能最低;O/Zn<1(O/Zn>1)时,Zn间隙(O间隙)缺陷形成能最低.因此,在这3种情况下Oi-VO缺陷和O间隙、Zn间隙缺陷是非常重要的缺陷.比较四面体间隙和八面体间隙发现,八面体间隙形成能更低.另外,在富Zn情况下,起主导作用的是Zn间隙和O空位缺陷,这可能是抑制ZnO实现p型转化的原因之一.Using first-principle methods based on density-functional theory and the pseudopotentials plane-wave,the formation energy of different native defects and their complexes in wurtzite ZnO was calcu-lated.The different complexes native defects in wurtzite ZnO were calculated under the O/Zn=1,O/Zn〉1 （O-rich）and O/Zn 〈1（Zn-rich）conditions,respectively.Our results indicate that the Oi-VO defect has the lowest formation energy under the O/Zn=1 condition.The formation energy of zinc interstitial （oxide interstitial）defect is significantly low under the Zn-rich（O-rich）condition.Thus the Oi-VO defect is an important defect if O/Zn=1,and the zinc interstitial （oxide interstitial）defect is a vital defect under the Zn-rich（O-rich）condition.In comparing tetrahedron （T）interstitial and octahedral （O）interstitial loca-tion,it is found that the formation of octahedral interstitial has lower energy.Our calculations also show that the zinc interstitial and oxide vacancy defects play the main role.This may be one of the reason for the difficulty of p-type conversion.

关 键 词：ZNO 本征缺陷 形成能 第一性原理 

分 类 号：O471.3[理学—半导体物理]