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.

References in corpus (8)

• Electronics and Chemistry: Varying Single Molecule Junction Conductance Using Chemical Substituents
• Giant thermopower and figure of merit in single-molecule devices
• Control of electron transport through Fano resonances in molecular wires
• Breakdown of Interference Rules in Azulene, a Non-Alternant Hydrocarbon
• Cluster-based density-functional approach to quantum transport through molecular and atomic contacts
• Critical Roles of Metal-Molecule Contacts in Electron Transport Through Molecular-wire Junctions
• Length dependence of the thermal conductance of alkane-based single-molecule junctions: An ab-initio study
• A Molecular Platinum Cluster Junction: A Single-Molecule Switch

Cited by in corpus (7)

• Thermal bridging of graphene nanosheets via covalent molecular junctions. a Non-Equilibrium Green Functions Density Functional Tight-Binding study
• 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
• 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