Exploring thermoelectric conduction in new graphene-based molecular junctions dispositive: A computational perspective

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-02-13 DOI:10.1016/j.comptc.2025.115141

Jonathan A. Da Silva , Gabriela Monteiro B. Da Silva , Roberta P. Dias , Augusto Cesar L. Moreira , Julio C.S. Da Silva

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Abstract

This study investigates graphene-based materials as potential candidates for molecular junction devices in thermoelectric applications. Using Density Functional Theory, Landauer-Büttiker scattering theory, and the complex absorbing potential technique, we examined molecular systems with pyrene as the conductive wire and graphene or aza-graphene as electrodes. The calculated conductance values (6.20 × 10⁻⁴ G₀ and 1.80 × 10⁻⁵ G₀ for graphene and aza-graphene systems, respectively) reveal a tenfold increase in the graphene system due to transport through the LUMO orbital. The thermoelectric power values (0.5–2.5 μV·K⁻¹) were comparable to those of gold-based systems. Chemical modifications, such as the insertion of NO₂ into pyrene, further enhanced conductance. These findings underline the molecular structure's critical role in determining transport properties and place graphene-based systems as viable thermoelectric materials.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.