The spintronic functionality in a junction of naphthalene diimide with different molecule-graphene linkers

Using the method of density function theory (DFT) in combination with none-equilibrium Green's functions, we investigate the behavior of spin-charge transport through a junction of a naphthalene diimide (NDI) between two graphene electrodes with different molecule-graphene linkers. We observe the obvious effects of spin-filtering and the spin-rectifying when the two electrodes are set in different spin configurations. Specifically, the ratio of spin-filtering can be up to almost 100% and the magnitude of magnetoresistance reaches 105. More interestingly, we find that the apparent effect of negative differential resistance (NDR) in the junction only with the linking benzene under the parallel spin configuration. As the molecule-graphene linker is replaced by the carbon chain under the parallel configuration, the NDR behavior is almost disappeared. Therefore, our result concludes that the different molecule-graphene linkers can remarkably modulate the spin-charge transport property of molecular junction device.