Structural and electronic properties of ZnO nanowires: a theoretical study

ZnO nanowires with different sizes and geometrical shapes have been studied by means of density functional theory (DFT) calculations. Atomic relaxation, energetic stability, and electronic properties of these nanostructures show a particular dependence on the shape of the nanowires. Our results indicate that the hexagonal shape nanostructures are more favorable than the triangular one due to lower total surface energy, whereas lattice relaxation and surface states appear to be more pronounced in the case of triangular nanowires. (C) 2011 Published by Elsevier Ltd. Selection and/or peer-review under responsibility of the Organizers of European Materials Research Society (EMRS) Conference: Symposium on Advanced Inorganic Materials and Concepts for Photovoltaics.