Electronic and optical properties of 14,14,18 graphyne as an anti-visible ray coating

Abstract

In this paper, a 14, 14, 18 graphyne is considered and the electronic and optical properties are calculated within density functional theory combined with non-equilibrium Green’s function. To better understanding of the features of the graphyne, the results are compared with graphene. Results demonstrate an improvement in absorption and reflectivity in visible region when graphyne is used, while graphene has better performance in the ultraviolet range. Also, the electronic band structure and density of states of the graphyne shows a zero-bandgap that leads to zero optical gap. Isotropic and anisotropic properties are obtained for graphene and graphyne in turn when optical properties are calculated for parallel and perpendicular polarizations.