Transmission eigenchannels for coherent phonon transport

Abstract

We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain, where all steps can be carried out analytically. More importantly, we show how the procedure can be combined with ab initio calculations to provide a better understanding of phonon heat transport in realistic atomic-scale junctions. In particular, we study the phonon eigenchannels in a gold metallic atomic-size contact and different single-molecule junctions based on molecules such as an alkane chain, C${}_{60}$, and a brominated benzene-diamine, where in this latter case destructive phonon interference effects take place.

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Cited by in corpus (12)

• Phononic heat transport in molecular junctions: quantum effects and vibrational mismatch
• Stochastic Simulation of Nonequilibrium Heat Conduction in Extended Molecule Junctions
• Simulations of Heat Transport in Single-Molecule Junctions: Investigations of the Thermal Diode Effect
• Aromatic molecular junctions between graphene sheets: a molecular dynamics screening for enhanced thermal conductance
• Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction
• Environment dependent vibrational heat transport in molecular Junctions : Rectification, quantum effects, vibrational mismatch
• Mechanical relations between conductive and radiative heat transfer
• 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
• Phononic heat conductance of gold atomic contacts: Coherent versus incoherent transport
• Quantitatively Predicting Modal Thermal Conductivity of Nanocrystalline Si by full band Monte Carlo simulations
• Negative Refraction of Terahertz Phonons via Interfacial Momentum Compensation