Structural and electronic properties of zinc oxide nanostructures via density functional theory

By using ab initio density functional theory we studied the structural and electronic properties of zinc oxide, monolayer, double layer graphenlike and nanoribbons with armchair and zigzag edges. In case the double layer, the effects of inter-layer coupling on the electronic structures, were observed. These results showed that the energy gap in the monolayer was closed by inter-layer coupling. It was found that the ZnO double layer has a metallic behavior. Our results showed zigzag ZnO nanoribbons have metalic property, but ZnO armchair nanoribbons showed semiconductor behavior

کلیدواژه ها:

ZnO nanostructures ، electronic structure ، DFT