Abstract
By using a combination of density functional theory (DFT) and nonequilibrium Green’s function (NEGF) method, spin-resolved electronic transport behaviors of the device made of 1,4,5,8-naphthalenetetracarboxylic diimide (NTCDI) connected to two semi−infinite zigzag edged graphene nanoribbon (ZGNR) electrodes was analyzed theoretically. The results prove that the device has negative differential resistance (NDR) effect and perfect spin filtering effect under parallel (P) and anti-parallel (AP) structures, and there are a large spin rectification and perfect dual-spin filtering effect in AP configuration. Besides, by regulating the relative dihedral angle between the NTCDI molecule and ZGNR electrode planes, an on/off ratio in the magnitude of 105 was also achieved, enabling molecular switching. To further validate these characteristics, we analyzed the band structures, spin-resolved transmission spectra, and molecular orbitals' spatial distribution within the bias window. The proposed configuration with the intriguing properties enables its potential application in multi-functional nanoelectronic devices.
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