Nonequilibrium electronic structure of interacting single-molecule nanojunctions: Vertex corrections and polarization effects for the electron-vibron coupling

2010/01/13 by L. K. Dash, H. Ness, R. W. Godby
Engineering · Physics and Astronomy · #Condensed matter physics #Context (archaeology) #Coulomb blockade #Coupling (piping) #Electron #GW approximation #Materials science #Molecular Junctions and Nanostructures #Non-equilibrium thermodynamics #Physics #Propagator #Quantum and electron transport phenomena #Quantum mechanics #Quasiparticle #Superconductivity #Surface and Thin Film Phenomena #cond-mat.mes-hall

paper · pdf · doi:10.1063/1.3339390

published as J. Chem. Phys. 132, 104113 (2010)

arxiv created 2010/01/13 · openalex publication_date 2010/03/12 · arxiv updated 2010/03/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on nonequilibrium Green's functions to calculate both equilibrium and nonequilibrium electronic properties of a single-molecule junction in the presence of electron-vibron interactions. We apply our method to a model system consisting of a single electronic level coupled to a single vibration mode in the molecule, which is in contact with two electron reservoirs. Higher-order diagrams beyond the usual self-consistent Born approximation (SCBA) are included in the calculations. In this paper we consider the effects of the double-exchange diagram and the diagram in which the vibron propagator is renormalized by one electron-hole bubble. We study in detail the effects of the first- and second-order diagrams on the spectral functions for a large set of parameters and for different transport regimes (resonant and off-resonant cases), both at equilibrium and in the presence of a finite applied bias. We also study the linear response (linear conductance) of the nanojunction for all the different regimes. We find that it is indeed necessary to go beyond the SCBA in order to obtain correct results for a wide range of parameters.

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