基于密度泛函理论，采用第一性原理计算了Ag嵌入ZnO(10 0)面的几何结构和导电性以及电子结构，分析了Ag掺杂ZnO(10 0)面的表面结构弛豫和Ag嵌入ZnO (10 0)不同层的形成能情况。计算结果表明：和纯净ZnO(10 0)相比，Ag嵌入ZnO(10 0)受结构弛豫影响比较明显。同时发现，Ag嵌入ZnO(10 0)第一层的形成能最低，因此，Ag嵌入在第一层的情况最稳定，这表明Ag原子更容易集中在表面层，而不是占据体内位置。通过对纯净和掺杂体系的态密度图分析发现，Ag嵌入ZnO(10 0)表面表现为p型特征，有利于p型的制备。然而，Ag嵌入ZnO(10 0)第一层的离化能较高，不利于p型导电。
Based on the density function theory, we have performed first principles calculations of energetic stability and conductive properties and electronic structure of Ag incorporation on ZnO (10 0) surface, and after calculations, we have analyzed the relaxation of the structure and formation energy of Ag incorporation on ZnO (10 0) surface at different layers. Our results show that com-pared with pure ZnO (10 0), there is an obvious effect on the relaxation of the structure for Ag incorporation on ZnO (10 0) surface. Simultaneously, we found that the formation energy of the Ag incorporation on the first layer is the lowest in all cases. Therefore, Ag incorporation on the first layer is the most stable, which indicates that Ag atom prefers to collect in the surface layer instead of the bulk. And we found that the system for Ag incorporation on ZnO (10 0) surface demonstrates as p-type, which is in favors of fabricating p-type material. However, the ionization of Ag incorporation on ZnO (10 0) surface is much higher, which hinders the electronic ionize.