Semiconductor nanowires (NWs) exhibit tunable physical properties intrinsically related to their reduced dimensionality, quantum size effect, morphology, and surface effects. By using density functional theory, we investigated the cross-sectional effect on the electronic structure of Ag-doped ZnO NWs. Three types of NWs have been considered: hexagonal cross-sectional ZnO NWs with zigzag and armchair surfaces, respectively, and triangular cross-sectional ZnO NW with zigzag surface. The results show that Ag prefers to substitute surface Zn atoms and induces typical p-type characteristic for all kinds of NWs. Moreover, single Ag doping could create a much shallower acceptor with a smaller hole effective mass in triangular ZnO NW than in the two hexagonal ZnO NWs. With the increase of Ag concentration, the p-type doping becomes much less effective overall. However, double Ag substituting in the zigzag surface of triangular ZnO NW improves the p-type properties, while substituting in the angle site seriously damage the p-type conduction. As the triangular ZnO NWs and prismatic ZnO nanoparticles have been synthesized recently, on the basis of our results, we expect that effective p-type could be achieved via incorporating Ag in triangular ZnO NWs experimentally.
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