ZnO电子结构和p型传导特性的第一性原理研究

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. 关键词： 共掺 p型传导 态密度 第一性原理

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

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.