中文摘要：

采用基于密度泛函理论的第一原理平面波超软赝势法,对六方纤锌矿结构ZnO晶体,Na、N分别掺杂ZnO晶体,Na、N共掺杂ZnO晶体的几何结构进行了优化,其中Na、N共掺杂又分为Na、N相连和分开两种情况,以此为基础计算得到了这几种情况下ZnO晶体的能带结构,总态密度和分波态密度。结果表明,Na、N共掺得到的p型ZnO比单掺要好;两种共掺情况中Na、N分开会比Na、N相连p掺杂效果更好。

英文摘要：

The geometry optimization of pure ZnO,Na,N single doped and Na-N co-doped wurtzite ZnO had been investigated by using first principle ultrasoft pseudo-potential approach of the plane wave based upon the density functional theory.Na,N co-doped ZnO has two cases which are Na,N connection and Na,N separation.Basing on the geometry optimization,the band structure,total density of states,partial density of states of these several kinds of wurtzite ZnO were studied.The results show that the effect of Na,N co-doped p-type ZnO is better than single-doped cases.Comparing to Na,N connection co-doped case,Na,N separation co-doped case could get a better p-type effect.