The computational design of junctions between carbon nanotubes and graphenenanoribbons

Abstract

Using first-principles density functional theory calculations, various junction modelsconstructed from different carbon nanotube and graphene nanoribbon units via covalentlinkage have been envisioned. These models consist of linear, T- and H-shaped junctionswithin the connection modes between carbon nanotube and graphene nanoribbon units.The electronic transport properties of different junctions have been systematicallyinvestigated by using the non-equilibrium Green’s function. The simulation resultssuggested that the proposed models are promising for future applications in novelnanoelectronics.