Nanoscale Control of Electronic Transport

In this paper, nonequilibrium Green's function formalism (NEGF) combined with extended Huckel theory (EHT) is used to investigate the electron transport phenomenon in phenyl based molecular junction sandwiched between two gold electrodes. The current–voltage characteristics are calculated through the integration of transmission function in the standard Landauer framework. We report the tunneling decay factor and relative conductance of different devices that have electron donating and withdrawing substitutes. The additional band gap increase/decrease observed upon molecular assembling depends upon the attached group. The results indicate that the occupied states are driven closer to the Fermi level of gold electrode by electron donating and driven away by withdrawing groups and the conductance follow the McConell's rule. These results will contribute to the design of nano electronic devices.