SPIN-FILTERING, RECTIFYING AND NEGATIVE DIFFERENTIAL RESISTANCE BEHAVIORS IN Co(dmit)2 MOLECULAR DEVICES WITH MONATOMIC (C, Fe, Au) ELECTRODES

Abstract

Using nonequilibrium Green's functions (NEGFs) combined with the density functional theory (DFT), we study the electronic transport properties of a single molecule magnet Co ( dmit )2, which is sandwiched between two monatomic chain electrodes, and the different electrode materials carbon, iron and gold, have been considered. The results show that the electrodes play a crucial role in the spin-dependent transport of the Co ( dmit )2 molecular device, and some interesting phenomenon, such as perfect spin-filtering effect, rectifying and negative differential resistance (NDR) can be observed. We demonstrated that the magnetic Fe electrode can lead to high spin-flittering effect, and the different hybridization and alignment of energy levels between the molecule and the electrodes may be responsible for the rectification performance, and the distributions (delocalization or localization) of the frontier molecular orbitals under different bias result in the NDR behaviors. These characteristics could be used in the study of spin physics and the realization of nanospintronic devices.