Temperature-dependent thermal transport of single molecular junctions from semi-classical Langevin molecular dynamics
arXiv:2202.06490 · doi:10.1103/PhysRevB.104.245413
Abstract
Thermal conductance of single molecular junctions at room temperature has been measured recently using picowatt-resolution scanning probes. However, fully understanding thermal transport in a much wider temperature range is needed for the exploration of energy transfer at single-molecular limit and the development of single-molecular devices. Here, employing a semiclassical Langevin molecular dynamics method, a comparative study is performed on the thermal transport of an alkane chain between Au and graphene electrodes, respectively. We illustrate the different roles of quantum statistics and anharmonic interaction in the two types of junctions. For a graphene junction, quantum statistics is essential at room temperature, while the anharmonic interaction is negligible. For a Au junction, it is the other way. Our study paves the way for theoretically understanding thermal transport of realistic single-molecular junctions in the full temperature range by including both quantum statistics and anharmonic interaction within one theoretical framework.
7 pages, 7 figures
References in corpus (15)
- Quantum thermal transport in nanostructures
- Nuclear quantum effects in solids using a colored-noise thermostat
- Quantum thermal transport from classical molecular dynamics
- Current-induced atomic dynamics, instabilities, and Raman signals: Quasi-classical Langevin equation approach
- Portable implementation of a quantum thermal bath for molecular dynamics simulations
- Length dependence of the thermal conductance of alkane-based single-molecule junctions: An ab-initio study
- Tuning the thermal conductance of molecular junctions with interference effects
- Current-induced forces and hot-spots in biased nano-junctions
- Thermal bridging of graphene nanosheets via covalent molecular junctions. a Non-Equilibrium Green Functions Density Functional Tight-Binding study
- Applications of the Generalised Langevin Equation: towards a realistic description of the baths
- Quantized thermal conductance in metallic heterojunctions
- Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study
- Molecular junctions for thermal transport between graphene nanoribbons: covalent bonding vs. interdigitated chains
- c-number Quantum Generalised Langevin Equation for an open system
- Variability of the thermal conductance of gold-alkane-gold single-molecule junctions studied using ab-initio and molecular dynamics approaches