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Abstract
The structures and electronic properties of zinc oxide (ZnO) one-dimensional (1D) nanostructures, including nanowires with hexagonal or triangular cross sections, faceted nanotubes, and conventional single-walled nanotubes, were investigated using density functional theory. The binding energies and band gaps of ZnO 1D nanostructures are determined by surface atom ratios and sizes. Hydrogen passivation preserves semiconducting characteristics and further enhances the band gap of ZnO nanowires. ZnO nanowires are potential chemical sensors for dioxin.
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