中文摘要：

采用基于密度泛函理论（DFT）框架下的第一性原理平面波超软赝势方法,在同等环境条件下,建立了不同大小的ZnO模型,在ZnO中对不同浓度的氮和铝原子进行了高掺杂,并对低温条件下高掺杂氮和铝原子的ZnO半导体进行了态密度计算,然后分别对进入价带的相对空穴数和空穴散射迁移率进行了计算,最后对电导率进行了类比,发现适量低浓度的高掺杂氮和铝原子会使ZnO半导体的导电性能增强.即在低温高掺杂氮和铝原子的条件下,ZnO半导体的电导率不仅与掺杂氮和铝原子浓度有关,而且和进入价带的相对空穴数有关.和空穴散射的迁移率有关的结果,与实验结果对比分析,计算和实验结果相一致.

英文摘要：

Under the same condition,ZnO models with different sizes are proposed by using the plane wave ultra-soft pseudopotential technique based on the density functional theory（DFT）.Al and N with different concentrations are heavily doped in ZnO semiconductor,and the density of states of Al and N doped ZnO is calculated by DFT mothod under the condition of low temperature.The relative average number of holes and the scattering mobility of holes in the valence band are calculated.We find that heavily doping of A1-2N atoms with low concentration can enhance the conducting of ZnO, which means that the conductivity of ZnO semiconductor is related with not only the concentration of heavy doped A1 and N, but also the relative average number of holes and the scattering mobility of holes in the valence band. The calculated results agree with the experimental results.