ZnO电子结构和p型传导特性的第一性原理研究  

First-principle study on the electronic structure and p-type conductivity of ZnO

作　　者：张金奎[1] 邓胜华[1] 金慧[1] 刘悦林[1] 

机构地区：[1]北京航空航天大学物理系,北京100083

出　　处：《物理学报》2007年第9期5371-5375,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50201002)资助的课题.~~

摘　　要：基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法(USPP),对不同掺杂情况的ZnO晶体几何结构分别进行了优化计算,从理论上给出了ZnO的晶胞参数,得到了ZnO的总体态密度(TDOS)和氮原子2p态的分波态密度(PDOS).计算结果表明:原胞体积随着掺杂比例的提高而逐渐减小;将氮铝按照2∶1的原子比例共掺可以使氮的掺杂浓度比只掺杂氮时明显提高,且随着铝在锌靶中掺入比例的增加,载流子迁移率提高,浓度增大,使得p型ZnO电导率提高,传导特性增强.We have investigated the electronic structure of p-type ZnO by adopting the ab-initio study of plane wave ultra-soft pseudo potential technique based on the density function theory （DFT）. The cell parameters, total density of states （TDOS） and partial density of states （PDOS） of N atoms were obtained after optimizing the structure of ZnO. It was shown that the volume of the primitive cell decreases with increasing content of the dopant. The p-type conductivity was realized easily by codoping with N and Al in the ratio of 2∶1, compared with doping with N alone. As the doping proportion increases, the carrier concentration was increased and the mobility was enhanced, which leads to the improvement of the conductivity.

关 键 词：共掺 p型传导 态密度 第一性原理 氧化锌 电子结构 密度泛函理论 宽禁带半导体材料 

分 类 号：O472.4[理学—半导体物理]