Non-equilibrium electronic structure of interacting single-molecule nanojunctions: vertex corrections and polarization effects for the electron-vibron coupling

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 non-equilibrium Green's functions to calculate both equilibrium and non-equilibrium 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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• Finite temperature Green's function approach for excited state and thermodynamic properties of cool to warm dense matter
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• Nonequilibrium distribution functions for quantum transport: universality and approximation for the steady state regime
• Charge-vibration interaction effects in normal-superconductor quantum dots
• Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions
• Quantum transport in driven systems with vibrations: Floquet nonequilibrium Green's functions and the GD approximation
• Non-equilibrium charge susceptibility and dynamical conductance: Identification of scattering processes in quantum transport
• Finite frequency current noise in the Holstein model
• Many-body current formula and current conservation for non-equilibrium fully interacting nanojunctions
• Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport
• Simulating electron-vibron energy transfer with quantum dots and resonators
• Non-equilibrium renormalised contacts for transport in nanodevices with interaction: a quasi-particle approach
• Non-equilibrium transport with self-consistent renormalised contacts for a single-molecule nanodevice with electron-vibron interaction