Designing $\pi$-stacked molecular structures to control heat transport through molecular junctions

Abstract

We propose and analyze a new way of using $\pi$ stacking to design molecular junctions that either enhance or suppress a phononic heat current, but at the same time remain conductors for an electric current. Such functionality is highly desirable in thermoelectric energy converters, as well as in other electronic components where heat dissipation should be minimized or maximized. We suggest a molecular design consisting of two masses coupled to each other with one mass coupled to each lead. By having a small coupling (spring constant) between the masses, it is possible to either reduce, or perhaps more surprisingly enhance the phonon conductance. We investigate a simple model system to identify optimal parameter regimes and then use first principle calculations to extract model parameters for a number of specific molecular realizations, confirming that our proposal can indeed be realized using standard molecular building blocks.

arXiv comment5 pages + supplemental material, 3 figures

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Cited by in corpus (7)

• Vibrational Heat Transport in Molecular Junctions
• Oligoyne molecular junctions for efficient room temperature thermoelectric power generation
• Enhancing thermoelectric figure-of-merit by low-dimensional electrical transport in phonon-glass crystals
• Electron-Transfer-Induced Thermal and Thermoelectric Rectification
• Wiedemann-Franz Law for Molecular Hopping Transport
• Designing $\pi$-stacked molecular structures to control heat transport through molecular junctions
• Revealing molecule-internal mechanisms that control phonon heat transport through single-molecule junctions by a genetic algorithm