中文摘要：

采用基于密度泛函理论的第一性原理赝势法对Ag—N共掺杂ZnO体系以及间隙N和间隙H掺杂p型ZnO（Ag，N）体系的缺陷形成能和离化能进行了研究．结果表明，在Agzn和No所形成的众多受主复合体中，Agzn-No受主对不仅具有较低的缺陷形成能同时其离化能也相对较小，因此，Agzn-No受主对的形成是Ag—N共掺ZnO体系实现P型导电的主要原因．研究发现，当ZnO：（Ag，N）体系有额外间隙N原子存在时，Agzn—No受主对容易与Ni形成Agzn-（N2）0施主型缺陷，该施主缺陷的形成降低了Ag—N共掺ZnO的掺杂效率因而不利于P型导电．当间隙H引入到ZnO：（Ag，N）体系时，Hi易与Agzn—NO受主对形成受主-施主一受主复合结构（AgZn．Hi—NO），此复合体的形成不仅提高了Agzn-No受主对在ZnO中的固溶度，同时还能使其受主能级变得更浅而有利于P型导电．因此，H辅助Ag．N共掺ZnO可能是一种有效的p型掺杂手段．

英文摘要：

The formation energies and ionization energies of Ag-N dual-doped ZnO and interstitial N and H monodoped ZnO：（Ag,N） are investigated from the firstprinciples pseudo-potential approach based on density functional theory. It is found that Agzn-No accepter pair has lower formation energy and ionization energy than Ag-N related to acceptor clusters, which demonstrates that the p-type conductivity of Ag-N dual-doped ZnO system is mainly attributed to the formation of the accepter pairs. Moreover, when ZnO：（Ag,N） system has additional N atoms in some interstitial sites of ZnO crystal, interstitial N atom and Agzn-No accepter pair prefer to bind together to form Agzn＇（N2）o donor complex which lowers doping efficiency, which is not conducive to p-type conductivity. For H doping in the ZnO：（Ag,N） system, the interstitial H atoms also prefer to bind to the Agzn-No accepter pair, forming acceptor-donoracceptor （Agzn-Hi-No） triplet, which not only enhances the incorporation of acceptors （Agzn-No） but also gives rise to a shallower acceptor level in the band gap in p-type ZnO crystal. Thus, it is suggested that H-assisted Ag-N codoping is an effective method of p-type doping in ZnO.