In this paper we show that, beyond the particular models, utilizing an hybrid equilibrium/nonequilibrium methodologies it is possible to create a general model for organics push–pull nanoscale devices within bonds in the backbone. It is shown by direct quantum-mechanic calculations under external electric field and a nonequilibrium calculation based on the ballistic Landauer-Büttiker equation that I–V curves are comparable to the equilibrium charge distribution results. These related models were successfully applied to the alkanethiol derivatives presenting a bi-directional rectification response with two operational regions and a very low commutation lost, thus revealing important applications for communication technologies. These results could provide novel insights to the emerging and fast growth field of molecular electronics.
Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.