Heat conduction in molecular transport junctions

Abstract

Heating and heat conduction in molecular junctions are considered within a general NEGF formalism. We obtain a unified description of heating in current carrying molecular junctions as well as the electron and phonon contributions to the thermal flux, including their mutual influence. Ways to calculate these contributions, their relative importance and ambiguities in their definitions are discussed. A general expression for the phonon thermal flux is derived and used in a new "measuring technique", to define and quantify 'local temperature' in nonequilibrium systems. Superiority of this measuring technique over the usual approach that defines effective temperature using the equilibrium phonon distribution is demonstrated. Simple bridge models are used to illustrate the general approach, with numerical examples.

31 pages, 12 figures

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• Quantum mechanical modeling of anharmonic phonon-phonon scattering in nanostructures
• Probing Maxwell's Demon with a Nanoscale Thermometer
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• Proposal for a local heating driven spin current generator
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• Non-thermal vibrations in biased molecular junctions
• Power spectrum of electronic heat current fluctuations
• Non-equilibrium transport through a disordered molecular nanowire
• Spin-dependent Seebeck Effect in Aharonov-Bohm Rings with Rashba and Dresselhaus Spin-orbit Interactions
• Suppressing phonon transport in nanowires: a simple model for phonon-surface roughness interaction
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• On optical spectroscopy of molecular junctions
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