AB INITIO DENSITY FUNCTIONAL THEORY INVESTIGATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ZnO BUNDLES

Abstract

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (9, 0), zinc oxide zigzag nanotube (ZnOZNT) bundle. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of ZnONT bundle are demonstrated. Our results show that the inter-tube coupling leads to disappearance of the energy gap in semiconducting nanotube. We found that (9, 0) zigzag nanotube bundle has a metallic behavior.Keywords: Zinc oxide nanotube bundle; density functional theory; band structure. PACS Number(s): 71.15.Mb, 73.22.-f 2997 Mod. Phys. Lett. B 2010.24:2997-3003. Downloaded from www.worldscientific.com by MCGILL UNIVERSITY on 02/19/15. For personal use only.