Contemplating Nanometer Scale Transport Characteristics through Aromatic Molecules Based Molecular Devices

Abstract

In this research article, we contemplate the quantum transport properties through a single molecular junction comprising of Azulene (C10H8) sandwiched between two semi-infinite gold (Au) electrodes and compare the transport properties with its higher derivative Anthracene (C14H10) based device having similar geometrically optimized data. By modeling this device, we evaluate vital transport parameters like current, conductance, transmission spectra, HOMO-LUMO gap and rectification ratio using a combination of non-equilibrium green’s function and extended Huckle formalism. We observe that Au-C10H8-Au device exhibit higher current in spite of having lower conductance as compared to Au-C14H10-Au device within a variegated bias range. However, Azulene based device has the advantage of getting fabricated as a molecular wire because the charge transfer through this molecule is comparatively stabilized. This property can allow us to produce a molecular diode, which in turn can give us further insight to design molecular devices which can replicate the conventional semi-conductor devices. On the other hand, Anthracene based molecular devices can be utilized in electronic applications such as organic solar cells, OLEDS (Organic Light Emitting Diodes) etc.