Greatly enhanced spin filtering of single ferrocene devices: An ab initio study

Abstract

First-principles studies of spin-dependent electronic transport are carried out on single ferrocene molecules in two so-called eclipsed and staggered configurations sandwiched between gold electrodes through asymmetric sulfur and amine linkers. These calculations are performed using density functional theory combined with the non-equilibrium Green's function method. Results revealed that the spin-polarized properties of a single ferrocene device can be remarkably enhanced by anchoring atoms so that a nearly perfect spin-filtering effect is observed in both configurations at zero bias. More interestingly, the configurational geometries of the molecule cause the spin current to be varied greatly through the device. Additionally, in the calculated bias region, a large spin-rectifying effect with a ratio larger than 5 and an obvious negative differential resistance behavior can be achieved in the eclipsed and staggered conformations, respectively. Our results suggest that the proposed molecule with the asymmetric linkers may hold potential applications in designing molecular spintronic devices.