Model results for graphene electrodes in molecular junctions

Graphene is a material with a high potential for nanoelectronic applications as transparent conductive electrode. In view of a graphene-based electronics, a possible way to bridge graphene electrodes is by molecular linkers either organic molecules or graphene-derived systems such as graphene nanoribbons (GNR). In the present work, we investigated the electronic and conductive properties of such junctions for two different devices. First we modeled a photochromic switch based on diarylethene molecules, which can be activated/deactivated by light. We found a large on/off current ratio, which can be improved by modifying the functional groups of the molecule. We then investigated the properties of graphene/GNR/graphene junctions, showing that their conductive properties can be tailored by changing the length and width of the GNR. The calculations have been carried out by using the non-equilibrium Green's function method combined with density functional theory.