Electrical Conduction in Metallic Nanotubes

In this talk, the authors discuss their effort in modeling charge transport (1) in a single nanotube coupled to contacts (intra-nanotube transport) and (2) across multiple nanotubes representative of a simplified fiber (inter-nanotube transport). Accurate modeling of transport in these systems is intrinsically quantum mechanical because it is essential to model tunneling, even in metallic nanotubes. The computational model involves self-consistently solving the nonequilibrium Green's function and Poisson equations, with electron-phonon interaction. To model inter-nanotube transport, the authors also find it essential to use molecular dynamics and density function theory based methods to generate the accurate atomic structure of a multiple nanotube system