Electronic transport properties of pheny1 based molecular devices

We report first-principles studies of the electronic transport in atomic scale systems consisting of the pheny1-dithiol molecules attached with NO2 side-groups connected to two gold electrodes with symmetric contact. It is found that the II–VV characteristics of such devices show a significant asymmetry (rectifying effect) and a current-controlled effect. Detailed analysis illustrates that asymmetries of potential profile and charging in a device under different bias polarities are intrinsic origins leading to such observed phenomena. The results presented here suggest that the method of an attachment of side-groups for molecules could potentially be adopted as an effective technique to modify transport behaviors of molecular electronic devices in a controlled way.