Spin polarization and transport of hybrid interface states in π-stacked magnetic molecular junctions

Abstract

Based on the first-principles method, the spin polarization and transport properties of the hybrid interface states (HIS) in π-stacked three-layer triphenylene molecular junction are studied theoretically. By rotating the torsion angle between two neighbor layers, the π-π interaction strength is adjusted. The results demonstrate that the HIS, generated by strong pz-d hybridization between molecules and ferromagnetic electrodes, can easily transfer to the central layer via a strong π-π interaction with similar spin polarization. A weak π-π interaction will block the transfer of the HIS, where the discrete molecular orbital states dominate the central molecule. However, an enhancement of the spin polarization for the molecular frontier orbital states is observed. The transport calculation shows that efficient transport of the HIS is realized in the π-stacked system, where the largest current appears at a strong π-π interaction but a significant current spin polarization appears at a weak π-π interaction. This work deepens our understanding of the role of the HIS in π-stacked organic systems.