Electronic Transport Properties of Transition-Metal Terminated Trigonal Graphene Nanoribbons

Abstract

With the non-equilibrium Green’s function method and density functional theory, we have studied the electronic properties of trigonal graphene nanoribbons, with Fe terminal and H terminal, coupled to gold electrodes. Rectification behavior can be observed when the electrode-molecule contact distance is larger than 2.2 &Aring. The electronic transport is greatly improved in case of Fe terminal which is analyzed in terms of transmission spectra and density of states.