Ab-initio Study of the Structural Stability and Electronic Properties of ZnO Nanowires

摘要

Four different thin ZnO nanowires were studied by pseudopotential density functional electronic structure calculation using the generalized gradient approximations. The different structures were two atom linear wire, two atom zigzag wire, four atom square wire and six atom hexagonal wire. The geometry and the stability of all nanowires were investigated. We have also investigated the density of states and band structure of nanowires. We predict that two atom zigzag wire cross section have greater stability in comparison to other structures and thus energetically more favorable.