Enhanced thermoelectric properties of zinc porphyrin dimers-based molecular devices

In this study, we investigated the electrical and thermoelectric properties of the zinc porphyrin dimer and the double-dimer zinc porphyrin molecular junctions using density functional theory (DFT) combined with the non-equilibrium Green’s function method. Our results demonstrate that the electronic transport and thermoelectric properties of these junctions can be significantly improved in the presence of another dimer. By adding a new zinc porphyrin dimer, the electrical conductance (G) increased up to an order of magnitude and showed further enhancement in the Seebeck coefficient for a good range of Fermi energies. However, the situation is the opposite in the case of the structure of zinc porphyrin dimer without any additives. These results imply that through modifications in the molecular configuration, there exists a promising potential for enhancing the figure of merit ( ZT ) value, thereby these systems can be potentially utilized to increase the opportunities for versus application in molecular-scale thermoelectric energy generators we conducted a comparative analysis between the zinc porphyrin dimer and the double-dimer zinc porphyrin molecular junctions. Graphic abstract Zinc porphyrin dimers-based molecular wire