The effect of charge transfer on the transport properties of Si2Li clusters: a first-principles study

Abstract

The transport properties of two different Si2Li clusters adsorption structures (bridge-site type and apex-site type) between two semi-infinite Au(100)-3 × 3 electrodes have been studied using first principles based on density functional theory and non-equilibrium Green's function in this paper. The I–V curves of both systems are linear and demonstrate the properties of metal resistance. The bridge-site type displays better electron transport capacity due to more transferring charge between the cluster and electrodes. The conductance change of the two systems becomes completely different due to the drift of the energy level under bias, which is no longer dependent on the transfer of charge.