Current rectification in nickelocenylferrocene sandwiched between two gold electrodes

I present a theoretical study of the electronic transport properties of nickelocenylferrocene sandwiched between gold electrodes. Compared with the biferrocene system, the nickelocenylferrocene system had high electrical conduction and rectification in the bias range -1 to 1 V. Furthermore, the spin-down states of the nickelocenylferrocene system exhibited perfect spin-filtering properties. From the electronic states of the nickelocenylferrocene, it was found that the rectification was caused by a difference in the bias-dependent behaviors between the Fe 3d and Ni 3d orbitals. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773404]