Enhanced thermoelectric properties of zinc porphyrin dimers-based molecular devices

IF 1.5 4区物理与天体物理 Q3 OPTICS

The European Physical Journal D Pub Date : 2024-11-15 DOI:10.1140/epjd/s10053-024-00932-5

Dhia Saiwan Preesam, Hossain Milani Moghaddam, Mohammed Deia Noori

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Abstract

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

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基于卟啉锌二聚体的分子器件的增强热电性能

在这项研究中，我们使用密度泛函理论（DFT）结合非平衡格林函数法研究了卟啉锌二聚体和双二聚体卟啉锌分子结的电学和热电性能。我们的研究结果表明，在存在另一种二聚物的情况下，这些结的电子传输和热电特性可以得到显著改善。通过添加新的卟啉锌二聚体，电导（G）增加了一个数量级，并在费米能的良好范围内进一步提高了塞贝克系数。然而，在没有添加任何添加剂的卟啉锌二聚体结构中，情况却恰恰相反。这些结果表明，通过改变分子构型，存在着提高优点系数（ZT）值的潜力，因此这些系统有可能被用来增加在分子尺度热电能源发生器中的应用机会。图文并茂的摘要基于锌卟啉二聚体的分子线

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来源期刊

The European Physical Journal D 物理-物理：原子、分子和化学物理

CiteScore

3.10

自引率

11.10%

发文量

213

审稿时长

3 months

期刊介绍： The European Physical Journal D (EPJ D) presents new and original research results in: Atomic Physics; Molecular Physics and Chemical Physics; Atomic and Molecular Collisions; Clusters and Nanostructures; Plasma Physics; Laser Cooling and Quantum Gas; Nonlinear Dynamics; Optical Physics; Quantum Optics and Quantum Information; Ultraintense and Ultrashort Laser Fields. The range of topics covered in these areas is extensive, from Molecular Interaction and Reactivity to Spectroscopy and Thermodynamics of Clusters, from Atomic Optics to Bose-Einstein Condensation to Femtochemistry.