Effect of symmetry on electronic properties of nano devices

Abstract

Nano devices are a promising candidate for new technology nowadays. Great effort has been devoted recently to understand the charge transport at the interfaces in nano junctions and the role of the symmetry in the transport properties of molecular junctions. However, these studies have been largely based on the analysis of the low-bias conductance, which does not allow elucidating the exact influence of the symmetry in both the electronic structure and transport characteristics of the interfaces. In this work we present a theoretical study of the transport properties, and how conductance changes with symmetry. Herein, we investigate a di-thiol benzene (DTB) single-molecule system in which sulphur group from the molecule are anchored to two facing gold electrodes. We have performed first principles calculations of the transport properties of these molecules using a combination of density functional theory and non-equilibrium Green’s function techniques. Our computational results show that for the asymmetric models, the onset of the larger current occurs at current and conductance in the negative bias regime than that in the positive bias regime, and with ΔL increasing the conductance peak shifts towards the lower negative bias so that the I(G)-V curves behave more asymmetric. Further with variation of electrode surface we found that coupling constant for coned shaped electrode is less as compared to 2X2, and 3X3 atom electrodes, so there will be lower potential barrier for canonical electrode in comparison to that of others.