The introduction of new molecular states originating from the anchoring groups has a profound effect on the transport properties of molecular junctions for nanodevice applications. In this work, a bipyridine molecule is anchored via dithiocarbamate, thiocarboxylate, and carboxylate end groups and is analyzed to explore the effect of these anchoring groups on transmission. Also asymmetric anchoring of molecule with Au electrodes is studied. We adopt a transport model for molecular conduction involving an extended Huckel theoretical treatment combined with nonequilibrium Green's function. We observed that the molecule with carbodithiolate linker yields significant broadening of peaks in the transmission spectra and improves significantly electron transport properties of the molecular junction. These theoretical results will help to design and fabricate future molecular devices.
Distinctive electronic transport in pyridine-based devices with narrow graphene nanoribbon electrodes