Electronic transport of the silane chain doped with phosphorus and boron atoms

摘要

Based on the nonequilibrium Green's function method combined with the density functional theory, the properties of a silane chain doped with phosphorus and boron atoms connected to two Au electrodes are investigated. It has been found that a barrier similar to the p-n junction is formed in the molecule because of the different electronegativities of phosphorus and boron atoms. The electronic transport properties of two parallel silanes are also investigated when they are positioned between two identical electrodes. The results show that direct interactions between chains may strengthen the rectifying effect when their separation is set suitably. The rectifying effect may disappear when their separation is altered to other values due to the splitting of the frontier molecular orbitals, which contributes to the formation of new transport channels.