Tuning the thermal conductance of molecular junctions with interference effects

Abstract

We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the coherent phonon transport in single-molecule junctions based on several benzene and oligo-phenylene-ethynylene derivatives. We show that the thermal conductance of these junctions can be tuned via the inclusion of substituents, which induces destructive interference effects and results in a decrease of the thermal conductance with respect to the unmodified molecules. In particular, we demonstrate that these interference effects manifest as antiresonances in the phonon transmission, whose energy positions can be controlled by varying the mass of the substituents. Our work provides clear strategies for the heat management in molecular junctions and more generally in nanostructured metal-organic hybrid systems, which are important to determine, how these systems can function as efficient energy-conversion devices such as thermoelectric generators and refrigerators.

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• Thermal bridging of graphene nanosheets via covalent molecular junctions. a Non-Equilibrium Green Functions Density Functional Tight-Binding study
• Transmission eigenchannels for coherent phonon transport
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• Stochastic Simulation of Nonequilibrium Heat Conduction in Extended Molecule Junctions
• Thermal conductivity of benzothieno-benzothiophene derivatives at the nanoscale
• Temperature-dependent thermal transport of single molecular junctions from semi-classical Langevin molecular dynamics
• Simulations of Heat Transport in Single-Molecule Junctions: Investigations of the Thermal Diode Effect
• Electrode effects on the observability of destructive quantum interference in single-molecule junctions
• Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction
• Environment dependent vibrational heat transport in molecular Junctions : Rectification, quantum effects, vibrational mismatch
• Interplay of electron and phonon channels in the refrigeration through molecular junctions
• Variability of the thermal conductance of gold-alkane-gold single-molecule junctions studied using ab-initio and molecular dynamics approaches
• Channel-based algebraic limits to conductive heat transfer
• Revealing molecule-internal mechanisms that control phonon heat transport through single-molecule junctions by a genetic algorithm
• Boosting current-induced molecular dynamics with machine-learning potential
• Will molecules ever sit at the thermoelectric table?