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Molecular Conduction Workshop 2007

MCW07 Simple Models for Molecular Transport Junctions

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Contributor(s) Misha Galperin
Northwestern University, Evanston

Abraham Nitzan
Tel Aviv University

Mark A. Ratner
Northwestern University, Evanston
Abstract We review our recent research on role of interactions in molecular transport junctions. We consider simple models within nonequilibrium Green function approach (NEGF) in steady-state regime.

First, we consider electron-electron and electron-phonon interactions within Hubbard-Holstein Hamiltonian. Considerations similar to the equilibrium EOM approach developed by Meir et al.[1] are used on the Keldysh contour to account for the nonequilibrium nature of the junction, and dressing by appropriate Franck-Condon (FC) factors is used to account for vibrational features. Results of the equilibrium EOM scheme by Meir et al. are reproduced in the appropriate limit.

Second, 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.

Third, within HOMO-LUMO model we show that light induced current in unbiased junctions can take place when the bridging molecule is characterized by a strong charge-transfer transition. The same model shows current induced light emission under potential bias. We also show that coupling of a molecular bridge to electron-hole excitations in the leads can markedly effect the current. In some cases the contribution from electron-hole excitations can exceed the Landauer elastic current and dominate the observed conduction. Finally, in our latest research we use the HOMO-LUMO model to study Raman scattering of current-carrying molecular junctions.
References
  1. Phys. Rev. Lett. 66, 3048 (1991); ibid. 70, 2601 (1993)
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  • Galperin, Misha; Nitzan, Abraham; Ratner, Mark A. (2007), "MCW07 Simple Models for Molecular Transport Junctions," http://www.nanohub.org/resources/3072/.

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Date posted 13 Sep, 2007
Time 10:30 AM, July 18, 2007
Location Burton Morgan Building, Purdue University, West Lafayette, IN
Type Online Presentations
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  • 7.4 Ranking Workshops Part of: Molecular Conduction Workshop 2007

    Molecular Conduction Workshop 2007

    Type Workshops
    Date 02 May, 2007
    Avg. Rating 0.0 out of 5 stars  (0)
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    This is the 5th in a series of annual workshops on Molecular Conduction – the prior workshops have been in W. Lafayette (2003, 2005), Evanston (2004) and Virginia (2006). The workshop has been an informal and open venue for discussing new results and key challenges. Two years ago, we expanded the …

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