Electronic structure and charge transport properties of atomic carbon wires

Abstract

Atomic carbon wires represent the ultimate one-atom-thick one-dimensional structure. We use a Tight-binding (TB) approach to determine the electronic structure of polyynic and cumulenic carbynes, in terms of their dispersion relations (for cyclic boundaries), eigenspectra (for fixed boundaries) and density of states (DOS). We further derive the transmission coefficient at zero-bias by attaching the carbynes to semi-infinite metallic leads, and demonstrate the effect of the coupling strength and asymmetry to the transparency of the system to incident carriers. Finally, we determine the current–voltage (I–V) characteristics of carbynes and study the effect of factors such as the weakening of the coupling of the system to one of the leads, the relative position of the Fermi levels of the carbyne and the leads, the leads' bandwidth and, finally, the difference in the energy structure between the leads. Our results confirm and reproduce some of the most recent experimental findings.