Ideal multifunctional junction based on a bimetallic sandwich molecular wire from first principles

Abstract We theoretically proposed and investigated a series of molecular junctions, where the semiconducting bimetallic sandwich molecular wire (FeCpVCp) n (where n = 1, 2, 3) serves as the central region, and the half-metallic (FeClCpVCp) ∞ serves as two electrodes that can be prepared by oxidation. The interface between the electrode and the central region, as discovered, forms an ohmic contact. These junctions exhibit multifunctional device properties, including high magnetoresistance, perfect spin filtering, and negative differential resistance. The electronic structures of the electrodes, their translation under bias (which results in a change in the matching spacing between the two leads), and the transport process through the central region all contribute to these characteristics.