An ab initio study on the effect of junctions on transport characteristics of nitrogen and aluminum mixed chain

We have studied the effect of junctions on transport characteristics of Nitrogen and Aluminum (AlN)n (n represents the number of “AlN” units) mixed chain between Al (100) electrodes by using the first-principle based on density functional theory and non-equilibrium Green's function in this paper. From the results of the study, the longer the atomic chain, the weaker the coupling between the atom chain and the electrodes. When n > 2, the equilibrium conductance in Fermi level is very small and tends to zero, in a non-conducting state. In the case of bias, when the bias voltage increases, the resonance transmission peaks move from the Fermi level. When the bias is increased to 4 V, the device is in the cut-off in the energy region of -2-0 eV, there are several resonant transmittance peaks at the same time in the energy region of 0-2 eV, showing a good diode behavior.