Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex

Density functional theory and nonequilibrium Green's function calculations have been used to explore spin-resolved transport through the high-spin state of an iron(II)sulfur single molecular magnet. Our results show that this molecule exhibits near-perfect spin filtering, where the spin-filtering efficiency is above 99%, as well as significant negative differential resistance centered at a low bias voltage. The rise in the spin-up conductivity up to the bias voltage of 0.4 V is dominated by a conductive lowest unoccupied molecular orbital, and this is accompanied by a slight increase in the magnetic moment of the Fe atom. The subsequent drop in the spin-up conductivity is because the conductive channel moves to the highest occupied molecular orbital, which has a lower conductance contribution. This is accompanied by a drop in the magnetic moment of the Fe atom. These two exceptional properties, and the fact that the onset of negative differential resistance occurs at low bias voltage, suggests the potential of the molecule in nanoelectronic and nanospintronic applications.