Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions

Abstract

We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions. First we apply a full non-equilibrium Green's function technique to a model system with electron-vibration coupling. We show that the features in the inelastic electron tunneling spectra (IETS) of the molecular junctions are virtually independent of the nature of the molecule-lead contacts. Since the contacts are not easily reproducible from one device to another, this is a very useful property. The IETS signal is much more robust versus modifications at the contacts and hence can be used to build functional nanodevices. Second, we consider a realistic model of a organic conjugated molecule. We use ab-initio calculations to study how the vibronic properties of the molecule can be controlled by an external electric field which acts as a gate voltage. The control, through the gate voltage, of the vibron frequencies and (more importantly) of the electron-vibron coupling enables the construction of functionality: non-linear amplification and/or switching is obtained from the IETS signal within a single-molecule device.

Accepted for publication in Journal of Chemical Physics

References in corpus (17)

• Single-Molecule Circuits with Well-Defined Molecular Conductance
• Molecular Transport Junctions: Vibrational Effects
• Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction
• Inelastic electron tunneling via molecular vibrations in single-molecule transistors
• Inelastic scattering and local heating in atomic gold wires
• Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
• Unified description of inelastic propensity rules for electron transport through nanoscale junctions
• Electron-vibration interaction in single-molecule junctions: from contact to tunneling regime
• Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance
• Vibration-induced correction to the current through a single molecule
• Coupled electron and phonon transport in one-dimensional atomic junctions
• Simulation of inelastic electron tunneling spectroscopy of single molecules with functionalized tips
• Nonequilibrium resonant spectroscopy of molecular vibrons
• Non-equilibrium inelastic electronic transport: Polarization effects and vertex corrections to the self-consistent Born approximation
• Inelastic quantum transport: the self-consistent Born approximation and correlated electron-ion dynamics
• Tunable heat pump by modulating the coupling to the leads
• The Difficulty of Gate Control in Molecular Transistors

Cited by in corpus (8)

• Vibrationally Induced Decoherence in Single-Molecule Junctions
• Effect of broadening in the weak coupling limit of vibrationally coupled electron transport through molecular junctions and the analogy to quantum dot circuit QED systems
• Nonequilibrium Thermodynamics and Steady State Density Matrix for Quantum Open Systems
• Nonequilibrium distribution functions for quantum transport: universality and approximation for the steady state regime
• Do the contact angle and line tension of surface-attached droplets depend on the radius of curvature?
• Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport
• Non-equilibrium transport with self-consistent renormalised contacts for a single-molecule nanodevice with electron-vibron interaction
• Non-equilibrium renormalised contacts for transport in nanodevices with interaction: a quasi-particle approach