Abstract
Based on first-principles method, we construct molecular rectifiers by designing asymmetric hybrid interfacial states. The devices contain a ferromagnetic interface with sp3-d hybrid interfacial states and a nonmagnetic interface without hybrid interfacial states. The transport calculation demonstrates that obvious charge-current rectification and spin-current rectification are realized. The analysis of spin-resolved transmission reveals that the asymmetric shift of hybrid interfacial states plays an important role in determining the rectification ratio as well as the spin polarization orientation of the spin current, and hence the form of spin-current rectification. The effect of molecular length is further discussed. A length-induced increase of rectification ratio is observed for the charge-current rectification, while the largest spin-current rectification ratio appears at a specific length. This work demonstrates the potential of hybrid interfacial states in designing excellent molecular spinterface devices.
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