Transport in fullerene device coupled to Cu, Ag and Au electrodes

Abstract

ABSTRACTWe present an ab initio approach of the electronic transport through a single molecular junction based on C20 fullerene. The electronic properties of a single molecular junction constrained within two semi-infinite metallic electrodes are largely affected by the choice of electrode material. The two-probe device formed by the mechanically control break technique has been modelled with three distinct electrode materials from group IB of the periodic table, namely copper, silver and gold. The quantum characteristics of these mechanically stable devices are obtained by utilising first-principle density functional theory together with non-equilibrium green function method. We evaluate the quantum characteristics, namely density of states, transmission spectrum, energy levels, current and conductance, which essentially determine the behaviour of a molecule linked to different electrodes. Our investigation concludes that copper, silver and gold electrode configuration in conjunction with C20 fullerene behaves as metallic, non-metallic and semi-metallic in nature, respectively.