https://doi.org/10.1140/epjd/s10053-024-00932-5
Regular Article – Clusters and Nanostructures
Enhanced thermoelectric properties of zinc porphyrin dimers-based molecular devices
1
Department of Solid State Physics, Faculty of Basic Sciences, University of Mazandaran, Babolsar, Iran
2
Department of Physics, College of Sciences, University of Thi-Qar, Thi-Qar, Iraq
b milani@umz.ac.ir, hossainmilani@gmail.com
Received:
3
August
2024
Accepted:
5
November
2024
Published online:
15
November
2024
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.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
