The Electronic Properties of the Graphene and Carbon Nanotubes: Ab Initio Density Functional Theory Investigation. (11th April 2012)

• Record Type: Journal Article
• Authors: Tetik, Erkan; Karadağ, Faruk; Karaaslan, Muharrem; Çömez, İbrahim
• Other Names: Hu A. Academic Editor.; Park C. Y. Academic Editor.; Sarker D. K. Academic Editor.
• Is Part Of: ISRN nanotechnology. Volume 2012(2012)
• Publication Date: 2012-04-11
• Subjects: Nanotechnology -- Periodicals; Nanotechnology; Nanotechnology; Electronic journals; Periodicals; Electronic journals; 620.5
• DOI: 10.5402/2012/416417
• Languages: English
• ISSNs: 2090-6064

Abstract

Abstract : We examined the graphene and carbon nanotubes in 5 groups according to their structural and electronic properties by using ab initio density functional theory: zigzag (metallic and semiconducting), chiral (metallic and semiconducting), and armchair (metallic). We studied the structural and electronic properties of the 3D supercell graphene and isolated SWCNTs. So, we reported comprehensively the graphene and SWCNTs that consist of zigzag (6, 0) and (7, 0), chiral (6, 2) and (6, 3), and armchair (7, 7). We obtained the energy band graphics, band gaps, charge density, and density of state for these structures. We compared the band structure and density of state of graphene and SWCNTs and examined the effect of rolling for nanotubes. Finally, we investigated the charge density that consists of the 2D contour lines and 3D surface in the XY plane.