The length and hydrogenation effects on electronic transport properties of carbon-based molecular wires

Abstract

Abstract It is known that the conductance of a wire decreases linearly with the increase of its length in the macro circuit. But things are different in mesoscopic field, especially in molecular dimensional circuits due to the quantum interferences in molecular size. In this work, first principles is used to investigate how wire length and hydrogenation degree influence the conductance of molecular wires. For comparison, two types of carbon-based molecular wires, single carbon atomic wire and phenyl ring wire with single hydrogenation or dihydrogenation, are chosen and coupled to two zigzag graphene nanoribbon electrodes, respectively. We show that the conductance of zigzag carbon atomic wire with single hydrogenation exhibits an evident even-odd oscillatory behavior with the increase of wire length, while that of phenyl ring wire starts to increase before decreasing. However, when the above types of wires are edged with dihydrogenation, their conductance decreases exponentially with the increasing wire length. In addition, fine current rectification is found in asymmetric phenyl wires induced by hydrogenation degree, which can be used as diode in future molecular devices. Analyses via orbital hybridization, transmission path, HOMO-LUMO position and so on reveal the microscopic mechanism of the above interesting results.