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

References in corpus (7)

• Franck-Condon blockade and giant Fano factors in transport through single molecules
• Nonequilibrium Green's Function Approach to Phonon Transport in Defective Carbon Nanotubes
• Nonequilibrium Green's function approach to mesoscopic thermal transport
• Current-induced nonequilibrium vibrations in single-molecule devices
• Single-electron Tunneling with Strong Mechanical Feedback
• Effects of charge-dependent vibrational frequencies and anharmonicities in transport through molecules
• Asymmetric Heat Flow in Mesoscopic Magnetic System

Cited by in corpus (13)

• Molecular Transport Junctions: Vibrational Effects
• Quantum thermal transport in nanostructures
• Resonant electron heating and molecular phonon cooling in single C${}_{60}$ junctions
• Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives
• Transport in molecular states language: Generalized quantum master equation approach
• Cooling mechanisms in molecular conduction junctions
• Coupled electron and phonon transport in one-dimensional atomic junctions
• Inelastic effects in molecular junction transport: Scattering and self-consistent calculations for the Seebeck coefficient
• Raman scattering in current carrying molecular junctions. A preliminary account
• Seebeck coefficient of thermoelectric moleculat junction: First-principles calculations
• Resonant heating and substrate-mediated cooling of a single C60 molecule in a tunnel junction
• Thermal conduction in molecular chains: Non-Markovian effects
• Correlated electron-phonon transport from molecular dynamics with quantum baths