中文摘要：

基于密度泛函理论框架下的第一性原理平面波超软赝势方法,对纯的和Al-2N高共掺ZnO超胞的几何结构优化、能带分布、总态密度分布、分波态密度分布、Mulilken电荷分布和吸收光谱的计算。比较计算结果表明,Al-2N高共掺后ZnO电子结构发生了较大的改变,导电类型转化为p型;轨道杂化增强,电荷转移特征明显;间隙宽度减小,吸收光谱发生了红移效应,并且随着Al和N掺杂的相对原子浓度越大红移效应越显著,计算结果和实验的变化趋势相一致。

英文摘要：

By the ab-initio study of plane wave ultra-soft pseudo potential technique based on the density function theory （DFT）,we calculated the optimization of the geometry structure,energy band structures,total density of states（TDOS）,partial density of states（PDOS）,Mulilken charge population and the absorption spectrum in the of the pure ZnO and high doped ZnO with N and Al super cell are investigated. In the comparison of the pure ZnO,it is found that the electric structure changes strongly in the high doped ZnO with N and Al.electric P-type transform. strengthen of hybrid orbital,evidence of the charges transfer are found from the result. band gap minish,The effect of red shift occurs with the absorption spectrum,moreover,that the effect of red shift increases with the concentration of N and Al increasing. The results of calculation be agree with the change trend of experiments result.