Density Functional Theory Study on the Electronic and Optical Properties of Graphene, Single-Walled Carbon Nanotube and C60

Abstract

AbstractIn this study, the physical properties of buckyball (zero-dimensional), Single-Walled Carbon Nanotube (one-dimensional) and graphene (two-dimensional) nanostructures, were investigated using the density functional theory (DFT) calculations. The Visualizer module of Material Studio software is used to construct the structures of these materials. Then, the CASTEP code is used to optimize and calculate the band structures, total density of states (TDOS) and optical properties. We focus on such these three carbon materials, by reason of the appealing interest in the next generation in optoelectronic devices. Change the form of graphene to Single-Walled Carbon Nanotube (SWCNT) and buckyball (C60) leads to change its bandgap, TDOS, absorption coefficient, dielectric function and refractive index. The peaks of TDOS of graphene around the fermi level are very weak. The bandgap energy of graphene, SWCNT and C60 materials are 0, 0.198 and 0.102 eV, respectively. The peaks of absorption coefficient of graphene, SWCNT and C60 structures are at 268.26, 251.87 and 296.13 nm, respectively. It is found that the bandgap energy, TDOS and the absorption coefficient could be affected by the change of the form of graphene. These results, give the fundamental information’s about understanding of the electronic and optical properties of various dimensional crystals (0D, 1D and 2D). This study can provide certain theoretical support for our future experimental research of graphene, SWCNT and C60 properties.