title: Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes.
abstract: By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.
authors.affiliation: Physics Department, Faculty of Science, Razi University, Kermanshah, Iran. Nano Science and Technology Research Center, Razi University, Kermanshah, Iran. Computational Physical Science Research Laboratory, Department of Nano Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), PO Box 19395-5531, Tehran, Iran.
authors.forename: Rostam
authors.initials: R
authors.lastname: Moradian
authors.forename: Somayeh
authors.initials: S
authors.lastname: Behzad
authors.forename: Raad
authors.initials: R
authors.lastname: Chegel