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

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.