中文摘要：

目前,虽然Zn1-xT Mx O1-y Ny（TM=Al,Ga,In）p型掺杂的理论计算研究已有报道,但是,掺杂均是随机的,没有考虑ZnO的非对称性进行择优位向掺杂.因此,本研究采用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,构建TM：N=1：2比例择优位向共掺,共设六种不同的Zn1-xT Mx O1-y Ny（TM=Al,Ga,In.x=0.03125,y=0.0625）超胞模型,并分别进行几何结构优化、态密度分布和能带结构分布的计算.结果表明,重掺杂条件下,择优位向共掺后,同类择优位向共掺的体系中,TM-N沿c轴方向成键体系的电导率大于垂直于c轴方向成键体系的电导率.不同类TM-N沿c轴方向成键共掺的体系中,In-N沿c轴方向成键共掺时ZnO的电导率最强,电离能最小,Bohr半径最大,In-N沿c轴方向成键共掺对ZnO p型导电更有利.因此,TM：N=1：2比例择优位向共掺,对设计和制备导电性能更强的ZnO功能材料具有一定的理论指导作用.

英文摘要：

At present, although there is some studies about the theoretical calculation studies of Zn1-xT Mx O1-yNy（TM =Al,Ga, In） p-type doped have been reported. But, they are random doping and without considering the asymmetry of ZnO preferred orientation to doping. Therefore, Six difierent supercell models Zn1-xT Mx O1-yNy（TM = Al, Ga, In. x =0.0625, y = 0.125） which proportion is T M：N = 1：2 and preferred orientation to co-doped have been constructed based on the first-principles plane wave ultra-soft pseudo potential method of density function theory, in this study.Then calculate the geometric optimization, State density distribution and Band structure distribution for all models, respectively.Results indicate that with the condition of heavily doped and preferred orientation to co-doped, in the same kind of preferred orientation co-doping systems, the electrical conductivity of the system which TM-N bond along the c-axis direction is greater than it perpendicular to the c-axis. In the difierent kinds co-doping ZnO systems which TM-N bond along the c-axis direction, The co-doping systems of In-N bond along the c-axis direction has the strongest conductivity and the lowest ionization energy and the largest Bohr radius. It is more favorable for electrical conductivity of p-type ZnO. This study can be a theoretical guidance for improve the electrical conductivity of which design and preparation T M：N=1：2 ratio preferred orientation co-doping ZnO systems.