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....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 Å. The electronic transport is greatly improved in case of Fe terminal which is analyzed in terms of transmission spectra and density of states.展开更多
文摘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 Å. The electronic transport is greatly improved in case of Fe terminal which is analyzed in terms of transmission spectra and density of states.
