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Based on the nonequilibrium Green’s function formalism and density-functional theory, we investigate the onset of electrical rectification in a single CN molecule in conjunction with goldelectrodes. Our calculations reveal that rectification is dependent upon the anchoring of the Au atom on CN; when the Auelectrode is singly bonded to a C atom (labeled here as ), the system does not exhibit rectification, whereas when the electrode is connected to the C–C bridge site between two hexagonal rings (labeled here as ), transmission asymmetry is observed, where the rectification ratio reaches up to 2.62 at ±1 V depending on the N doping site relative to the anchoring site. Our analysis of the transmission mechanism shows that N doping of the configuration causes rectification because more transmission channels are available for transmission in the configuration than in the configuration.


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