The computational design of junctions between carbon nanotubes and graphene nanoribbons

Using first-principles density functional theory calculations, various junction models constructed from different carbon nanotube and graphene nanoribbon units via covalent linkage have been envisioned. These models consist of linear, T- and H-shaped junctions within the connection modes between carbon nanotube and graphene nanoribbon units. The electronic transport properties of different junctions have been systematically investigated by using the non-equilibrium Green's function. The simulation results suggested that the proposed models are promising for future applications in novel nanoelectronics.