We theoretically investigate the electronic charge transport in a molecular system composed of a donor group (dinitrobenzene) coupled to an acceptor group (dihydrophenazine) via a polyenic chain (unsaturated carbon bridge). Ab initio calculations based on the Hartree-Fock approximations are performed to investigate the distribution of electron states over the molecule in the presence of an external electric field. For small bridge lengths (n=0-3) we find a homogeneous distribution of the frontier molecular orbitals, while for n>3 a strong localization of the lowest unoccupied molecular orbital is found. The localized orbitals in between the donor and acceptor groups act as conduction channels when an external electric field is applied. We also calculate the rectification behavior of this system by evaluating the charge accumulated in the donor and acceptor groups as a function of the external electric field. Finally, we propose a phenomenological model based on nonequilibrium Green's function to rationalize the ab initio findings.
We have investigated electronic transport in a single-molecule junction composed of a biphenyl molecule attached to a p-doped semiconductor and metallic carbon nanotube leads. We find that the current-voltage characteristics are asymmetric as a result of the different electronic natures of the right and left leads, which are metallic and semiconducting, respectively. We provide an analysis of transition voltage spectroscopy in such a system by means of both Fowler-Nordheim and Lauritsen-Millikan plots; this analysis allows one to identify the positions of resonances and the regions where the negative differential conductance occurs. We show that transmittance curves are well described by the Fano lineshape, for both direct and reverse bias, demonstrating that the frontier molecular orbitals are effectively involved in the transport process. This result gives support to the interpretation of transition voltage spectroscopy based on the coherent transport model.
Recent advances in the techniques of nanoantennas design and prototypes have led to create more efficient and reliable electronic devices. Otherwise, a commercial device has not been achieved yet. In this work we describe two possibilities of organic nanoantennas made of dendrimer and graphene. Our finds from the simulations are consistent with: (i) a rod antenna with similar characteristic as usual resistor coupled with field effect transistor device; (ii) high parasitic capacitance (from 0.36 F and 0.43 F) and operational frequency (tenths of THz); (iii) operational voltage around rectification (0.67 V and 0.82 V).
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.