We demonstrate that the tunable molecule-substrate interaction offers possibility to realize a single cobalt phthalocyanine (CoPc) molecule rectifier. CoPc molecule shows a prominent rectifying effect at about −0.30 eV when a monolayer graphene (MG) is intercalated between CoPc and Ru(0001) substrate. First-principles calculations show that CoPc molecule couples with MG/Ru(0001) substrate mainly through the orbital of Co atom. The tunneling between CoPc molecule and MG/Ru(0001) substrate is mainly intermediated by the orbital locating at −0.35 eV. The resonant tunneling through this single orbital gives rise to the abrupt current enhancement and hence the rectifying effect.
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