Large spin rectifying and high-efficiency spin-filtering in superior molecular junction

By using density functional theory in combination with nonequilibrium Green's functions method, we design a molecular rectifier base on acene molecule, which is connected by the zigzag and armchair graphene nanoribbons (GNRs). The spin dependent electron transport studies show that the Large Rectification Ratios (104) and High-efficiency spin-filtering (100%) can be observed at low bias voltages. To further modulate the transport properties, we doped the device with N-pair in the different positions of acene molecule, and found that the rectification ratios are strongly dependent on the doping position. Interestingly, the perfect spin-filtering is still maintained in the doped devices. Our simulations suggest that the 4-acene supramolecular can be formed a promising nanoscale device. (C) 2017 Elsevier B. V. All rights reserved.