Abstract
First-principle calculations based on density functional and non-equilibrium Green’s functions are used to compute the power emitted in conducting molecular systems due to scattering with localized vibrations. The balance between the rate of phonons emitted and dissipated into the contacts allows the computation of the steady-state distribution of phonon quanta localized in the junction, from which we extract the local temperature reached by the molecule. The model includes two critical quantities; (i) the rate of phonon emitted in the junction due to electron-phonon scattering and (ii) a microscopic approach for the computation of the phonon decay rate, accounting for the dynamical coupling between the vibrational modes localized on the molecule and the contact phonons. The method is applied to the discussion of several limiting conditions and trends, depending on electron-phonon coupling, incoherent transmission and phonon dissipation rates, using both analytical results and numerical calculations.
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Huang, Z., et al.: Measurement of current-induced local heating in a single molecule junction. Nano Lett. 6, 1240 (2006)
Galperin, M., et al.: Molecular transport junctions: vibrational effects: ArXiv, Cond-Mat, p. 06812085 (2006)
Todorov, T.N., et al.: Current-induced forces in atomic scale conductors. Phys. Rev. Lett. 86, 3606 (2001)
Chen, Y.C., Di Ventra, M.: Effect of electron-phonon scattering and shot noise in nanoscale junctions. Phys. Rev. Lett. 95, 166802 (2005)
Pecchia, A., et al.: Incoherent electron-phonon scattering in octanethiols. Nano Lett. 4, 2109 (2004)
Elstner, M., et al.: Self-consistent charge density tight-binding method for simulation of complex materials properties. Phys. Rev. B 58, 7260 (1998)
Frauenheim, T., et al.: A self-consistent charge density functional based tight-binding method for predictive materials simulations in physics, chemistry and biology. Phys. Status Solidi (b) 271, 41 (2000)
Pecchia, A., et al.: Theory of heat dissipation in molecular electronics. Phys. Rev. B 74, 63 (2006)
Solomon, G., et al.: Understanding the inelastic tunneling spectra of alkanedithiols on gold. J. Chem. Phys. 124, 094704 (2006)
Meir, Y., Wingreen, N.S.: Landauer formula for the current through an interacting electron region. Phys. Rev. Lett. 68, 2512 (1992)
Keldysh, L.V.: Diagram technique for nonequilibrium processes. Sov. Phys. JETP 20, 1018 (1965)
Kadanoff, L.P., Baym, G.: Quantum Statistical Mechanics. W.A. Banjamin, New York (1962)
Paulsson, M., et al.: Modeling inelastic phonon scattering in atomic- and molecular-wire junctions. Phys. Rev. B 72, 201101(R) (2005)
Nitzan, A.: Chemical Dynamics in Condensed Phases. Oxford University Press, London (2006)
Romano, G., et al.: Coupling of molecular vibrons with contact phonon reservoirs. J. Phys. Cond. Matt. 19, 215207 (2007)
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Pecchia, A., Romano, G., Di Carlo, A. et al. Joule heating in molecular tunnel junctions: application to C60 . J Comput Electron 7, 384–389 (2008). https://doi.org/10.1007/s10825-008-0219-1
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DOI: https://doi.org/10.1007/s10825-008-0219-1