The effect of adding side group and changing contact geometry in single pyrene molecular devices

Abstract

In this study, the thermopower of pyrene molecule in both symmetric and asymmetric junctions to gold electrodes and the role of adding side group have been studied using density functional theory and Green’s function formalism in the linear response regime. We have considered four different configurations and investigated the thermopower property of them. Calculations show that adding electron donating side groups to both symmetrical and anti-symmetrical junction will increase the thermopower. However, the increase is more evident in asymmetric junction. Additionally, the Seebeck coefficient sign is positive which indicates p-type conduction.