Spin-dependent transport properties of debrominated tetrabromopolyaromatic with Cu or Co doping embedded between zigzag graphene nanoribbon electrodes

Abstract Using density functional theory combined with non-equilibrium Green's function method, we investigate the spin-dependent transport properties of debrominated tetrabromopolyaromatic (D-TBPA) molecules embedded between zigzag graphene nanoribbon electrodes, and the effects of copper and cobalt side doping have also been considered. Our results show that the copper doping can insert new energy levels around the Fermi Level and keep spin degeneration of band structure, the cobalt doping can also induce spin splitting. The results on spin transport properties of D-TBPAs embedded into zigzag graphene nanoribbon electrodes show that these systems exist spin filtering and negative differential resistance behaviors. Corresponding physical mechanism on the spin-dependent transport property has been revealed according to the frontier molecular orbital characteristics.