Theoretical study of the thermoelectric properties through a single-molecule junction of Zinc Porphyrin

Abstract

A theoretical analysis was performed to investigate the transport properties of the Zinc Porphyrin molecule and its response to thermal fluctuations. The renormalization method was used for this analysis, using the Green’s functions technique through the Dyson equation, focusing on first-neighbor interactions. This study produced various results, including energy-dependent transmission probability, current-voltage characteristic curves, electrical and thermal conductance assessments, Seebeck coefficient, and figure of merit (ZT). In order to validate the method used, both the profile results in the transmission probability and the I–V curves were compared with theoretical (DFT) and experimental results, respectively, obtaining significant agreements in the HOMO and LUMO of the molecule, as well as a characteristic behavior of a rectifying device. Complementing the above by calculating the ZT through the molecular system Zn(5,15-di(p-thiolphenyl)-10,20-di(p-tolyl)porphyrin) (ZnTPPdT), it was demonstrated that said molecule could be used as an efficient thermoelectric device that allows thermal energy to be converted into electrical energy.