Metal-independent coherent electron tunneling through polymerized fullerene chains

Abstract

We employ a first-principles computational approach to explore the potential of polymerized one-dimensional [60]fullerene chains as the channel material for improved nanoelectronics applications. Coherent electron transmissions of the fullerene wires obtained from [2+2] cycloaddition are calculated at different numbers of fullerene units (from one to four), electrode materials (An and Al), and contact configurations (contact distances and symmetries). We find that metal-induced gap states are localized within the first side fullerenes in contact with the electrodes, so conclude that polymerized fullerene wires including more than three units should show a robust device characteristic irrespective of the type of electrode metals and contact configurations. Transmission channels are analyzed in terms of the density of states projected onto each fullerene unit, and for the three-unit chain case they are further characterized via the orbital distributions. We demonstrate that the comparison of the projected density of states in the energy viewpoint and the orbitals in the real-space viewpoint can provide a heuristic approach to understand the charge transport phenomena in the nanoscale junctions.