Investigation on the influence of substitute groups in organic nanodevices

Theoretical investigation has been performed on the electron transport properties of phenyl based molecules, sandwiched between two gold electrodes with symmetric contact. We analysed the influence of the substitute groups such as NO2, NH2 and OH, attached to benzene dithiolate molecule, to explore their influence on the transport characteristics to present a current controlled nanodevice. In this paper, nonequilibrium Green’s function formalism (NEGF) combined with extended Huckel theory (EHT), a semiempirical approach is used. The results show that the electron donating and withdrawing groups are able to increase and decrease the conductance and thereby control the current.