中文摘要：

采用基于密度泛函理论（DFT）的总体能量平面波超软赝势法，电子交换关联能结合广义梯度近似（GGA）PW91形式，对Al原子不同掺杂位置的ZnO超原胞进行了几何优化，计算分析了晶体结构参数及掺杂模型的电子结构。结果表明，几何优化后掺杂晶胞z轴方向出现收缩现象，两种模型在杂质掺入后半导体ZnO导电能力提高，形成置换杂质模型的可能性要大于间隙杂质模型，掺杂Al和基体ZnO的原子数配比直接影响导电性能，最后给出了电子轨道跃迁规律。

英文摘要：

In this article, optical and electronic properties of ZnO doped by Al are studied based on DFT theory. Correlation energy of electron exchange is combined with GGA in the form of PW91. The elements doped by replacement and inside of ZnO are calculated. The lattice and electronic structure properties of these models are calculated and compared with the experiments and previous theoretical works. By analyzing the results, the z axis is constricted after geometry optimization. By doping, the conductivities for both of the models are increased and the ratio of Al to ZnO atom has an important effect on the ability of conductivity. The ability of conductivity is greatly affected by the doping concentration. In the end the rule of electron transition is analysed.