采用密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了未掺杂ZnO单胞和两种不同浓度的Ga/N高共掺ZnO超胞模型,分别进行了几何结构优化、总态密度分布和能带分布的计算.研究表明,ZnO高共掺Ga/N的条件下,Ga/N高共掺浓度越大,导电性能越弱,并且高掺杂后高能区红移效应显著,计算得到的结果与实验结果的变化趋势一致. Using the first-principle plane-wave ultra-soft pseudopotential method under the framework of density functional theory (DFT), an undoped ZnO single cell and two different Ga / N co-doped ZnO ultra-cellular models were established. The geometric structure optimization , The total state density distribution and the band distribution calculation were also studied.The results show that the higher Ga / N co-doping density and the weaker conductivity are, and the higher-energy redshift The effect is significant, the calculated result is consistent with the trend of the experimental result.