Negative differential resistance in oligomeric phenylene ethynylenes molecular device with C2N-h2D nanoribbon electrodes

Abstract

Abstract Using non-equilibrium Green’s function (NEGF) combined with the density functional theory (DFT) first-principles method, we perform a theoretical study for oligomeric phenylene ethynylenes (OPE) molecule sandwiched between different C2N-h2D nanoribbon electrodes. The results point to the conclusion that the electronic transport properties of the devices depend greatly on the edge and width of the C2N-h2D nanoribbon electrodes. A significant NDR effect can be observed for the molecular devices with armchair-edged C2N-h2D and zigzag-edged C2N-h2D nanoribbons electrodes when W = 1.0, which suggests that C2N-h2D nanoribbons have great potential in the field of molecular electronics.