Theoretical investigation into molecular diodes integrated in series using the non-equilibrium Green's function method.

We have conducted a theoretical study on the electronic transport behaviour of two molecular diodes connected in series. The single diode is composed of o-nitrotoluene and o-aminotoluene connecting via a σ-bridge, and the tandem diode is two single diodes connecting via a π-bridge. It was found that the rectification ratio was greatly improved due to the electronic coupling in the tandem diode. The rectification ratio of the tandem molecular diode can be 20 times higher than that of the single diode, which is quite different from a traditional diode. In addition, we also found that the high rectification ratio correlates with the intramolecular coupling of the tandem system. When long conjugated wires are employed in two single diodes, the rectification ratio is reduced.