基于密度泛函理论的第一性原理计算了N掺杂ZnO (100)表面的形成能和电学性质。首先，我们分析了N掺杂ZnO (100)表面不同层时的结构弛豫情况，接着计算了N掺杂表面的形成能和电子结构。结果表明N掺杂后体系发生较大的晶格畸变。N掺杂块体ZnO的形成能比掺杂表面时的形成低。结果表明N很容易聚集在体内而不是表面。从N掺杂ZnO (100)表面的电子结构中得知，体系的费米能级向价带移动，这主要归因于N-p态，同时体系表现为p型特征。 A theory of formation energy and electronic properties of N doping ZnO (100) surface is proposed on the first principles based on density function theory. First, we have analyzed the relaxation of the structure of N doping ZnO (100) surface at different layers. Later, we have calculated the formation energy and electronic structure of N doping ZnO (100) surface. The results show that there is a large lattice distortion after N doping. And the formation energy is lowest in the bulk ZnO when N is doped in the bulk ZnO. The results show that N atom easily accumulates in the body instead on the surface layers. The calculated electronic structure shows that the Fermi level shifts into the valence band which is contributed by N-p states, and the system after doping demonstrates as p-type.