INFLUENCE OF COUPLING GEOMETRY AND DEPHASING ON THERMOELECTRIC PROPERTIES OF A C60 MOLECULAR JUNCTION

Abstract

Thermoelectric properties of a C60 molecule coupled to three-dimensional metallic electrodes are studied using Green function formalism in linear response regime. A tight-binding model is used to investigate the effects of the dimerization and coupling geometry on the electrical conductance, thermopower and figure of merit. Increase of the contact points between the molecule and electrodes results in decrease of the number of the peaks of the electrical conductance because of the interference effects. In addition, oscillation of the thermopower is reduced in the multiple contacts. Results show that the increase of the contact points leads to the reduction of the figure of merit. Furthermore, the effect of the phase breaking scattering on the figure of merit is analyzed using the Büttiker probe method.