中文摘要：

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.

英文摘要：

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.