Using density functional theory (DFT) combined with a non-equilibrium Green’s functional technique, we investigate the influence of iodine functional atom (I), on the transport properties of ferrocenedithiolate (FDS) molecular junction along with gold electrodes. It has been found that in the presence of I atom (FDS-I), The energy of highest occupied molecular orbitals (HOMO) is increased due to delocalization of I lone pair into the ferrocenedithilate π-space. Importantly, according to the current-voltage characteristics in the positive and negative bias range, it is clearly indicated that the rectification ratio of I dopant system can be promoted to a higher value than the FDS structure in which it is revealed that the molecule is incorporated asymmetrically in the two-terminal device. These interesting numerical results could play a vital role in the production of novel functional molecular devices. The mechanism of the performance is evaluated in terms of transmission spectra, current-voltage curves and partial density of states.
