Nonequilibrium molecular vibrons: An approach based on the nonequilibrium Green function technique and the self-consistent Born approximation

Ryndyk, Dmitry A.; Hartung, Michael; Cuniberti, Gianaurelio

doi:10.1103/physrevb.73.045420

Cited by 82 publications

(87 citation statements)

References 29 publications

(21 reference statements)

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“…The results obtained for the vibrational excitation show that, except for regions with resonant absorption, the largest current-induced vibrational excitation is obtained for the system with the weakest vibronic coupling. This counterintuitive behavior has been analyzed before for the case of a single electronic state [21,22]. In particular, it has been shown that the vibrational excitation diverges in the limit λ→0 if no other vibrational relaxation processes are active.…”

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confidence: 86%

“…1 (b)). For molecular junctions that are dominated by transport through a single electronic state, these basic processes and the resulting conductance properties have been studied in detail employing a variety of theoretical methods including master equations, scattering theory, nonequilibrium Green's function approaches and path integral methods [7,16,17,18,19,20,21,22,23].…”

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confidence: 99%

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Vibrational Nonequilibrium Effects in the Conductance of Single Molecules with Multiple Electronic States

2009

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Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronicvibrational coupling triggers a variety of vibronic emission and absorption processes, which influence the conductance properties and mechanical stability of single-molecule junctions profoundly. Employing a master equation and a nonequilibrium Green's function approach, these processes are analyzed in detail for a generic model of a molecular junction and for benzenedibutanethiolate bound to gold electrodes.

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confidence: 86%

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confidence: 99%

Vibrational Nonequilibrium Effects in the Conductance of Single Molecules with Multiple Electronic States

2009

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“…Only recently, the nonequilibrium Green's function method 9,10,11,12 , which has been widely used to study the electronic transport, has been applied to study the quantum phononic transport 13,14,15,16,17 . As far as we know, the study of the coupled electronic and phononic transport in nanostructures is rare 18,19,20,21 . In Ref.…”

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confidence: 99%

“…In Ref. 19, the authors considered the nonequilibrium phonons in molecular transport junctions. Galperin and co-authors analyzed the heat generation and conduction in molecular systems 18 .…”

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confidence: 99%

Coupled electron and phonon transport in one-dimensional atomic junctions

2007

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Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This model enables us to study the electronic and phononic transport on an equal footing. We derive the electrical and energy currents of the coupled electron-phonon system and the energy exchange between them. As an application, we study the heat dissipation in current carrying atomic junctions within the self-consistent Born approximation, which guarantees energy current conservation. We find that the inclusion of phonon transport is important in determining the heat dissipation and temperature change of the atomic junctions.

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“…In the late 1990s inelastic electron tunneling spectroscopy ͑IETS͒ on single molecules was successfully demonstrated using a scanning tunneling microscope ͑STM͒. 13 Later, in the quantum dot regime, measurements on a single C 60 transistor showed features indicating a strong coupling between center-of-mass motion of the molecule and single-electron hopping.…”

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confidence: 99%

Inelastic transport theory from first principles: Methodology and application to nanoscale devices

et al. 2007

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We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts under nonequilibrium conditions. The method extends the density-functional codes SIESTA and TRANSIESTA that use atomic basis sets. The inelastic conductance characteristics are calculated using the nonequilibrium Green's function formalism, and the electron-phonon interaction is addressed with perturbation theory up to the level of the self-consistent Born approximation. While these calculations often are computationally demanding, we show how they can be approximated by a simple and efficient lowest order expansion. Our method also addresses effects of energy dissipation and local heating of the junction via detailed calculations of the power flow. We demonstrate the developed procedures by considering inelastic transport through atomic gold wires of various lengths, thereby extending the results presented in Frederiksen et al. ͓Phys. Rev. Lett. 93, 256601 ͑2004͔͒. To illustrate that the method applies more generally to molecular devices, we also calculate the inelastic current through different hydrocarbon molecules between gold electrodes. Both for the wires and the molecules our theory is in quantitative agreement with experiments, and characterizes the system-specific mode selectivity and local heating.

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Nonequilibrium molecular vibrons: An approach based on the nonequilibrium Green function technique and the self-consistent Born approximation

Cited by 82 publications

References 29 publications

Vibrational Nonequilibrium Effects in the Conductance of Single Molecules with Multiple Electronic States

Vibrational Nonequilibrium Effects in the Conductance of Single Molecules with Multiple Electronic States

Coupled electron and phonon transport in one-dimensional atomic junctions

Inelastic transport theory from first principles: Methodology and application to nanoscale devices

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