Spin filtering and rectifying effects in the zinc methyl phenalenyl molecule between graphene nanoribbon leads

• Zinc methyl phenalenyl molecule based electronic devices are designed and the electronic transport properties are studied.
• Perfect spin-filtering effect and large spin-rectifying effect are observed.
• T he rectifying directions can be changed by using different atoms to passivate the edge of ZMP molecule.

The molecule zinc methyl phenalenyl (ZMP), which is a neutral planar phenalenyl-based molecule, has been successfully synthesized experimentally, and large magnetic anisotropy was demonstrated when it is grown on the ferromagnetic metal surface [K. V. Raman et al. Nature, 2013, 493, 509]. Here, by using nonequilibrium Green's functions combined with the density functional theory, we investigate the electronic transport properties in the ZMP molecule coupled to graphene nanoribbon (GNR) leads. When the ZMP molecule is linked to zigzag GNR (ZGNR) electrodes, perfect spin-filtering effect and large spin-rectifying effect are found. And when the ZMP molecule is coupled to armchair GNR (AGNR) electrodes, rectifying effect is obtained and the rectifying directions can be manipulated by substituting the hydrogen atoms at the edge of ZMP molecule with atoms oxygen or nitrogen. The above interesting properties can be used for the next generation nanoscale device. Analyses are proposed for these phenomena.

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