Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation

Abstract

We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in the electronic structure on the scale of the vibration energies. This enables first-principles calculations of IETS lineshapes for molecular junctions close to resonances and band edges. We demonstrate how this is relevant for the interpretation of experimental IETS using both a simple model and atomistic first-principles simulations.

arXiv comment5 pages, 3 figures, PRB accepted version

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• Thermoelectric efficiency of nanoscale devices in the linear regime
• Understanding and engineering phonon-mediated tunneling into graphene on metal surfaces
• Resonance-enhanced vibrational spectroscopy of molecules on a superconductor
• Unravelling the role of inelastic tunneling into pristine and defected graphene
• Electronic transport in metallic carbon nanotubes with mixed defects within the strong localization regime
• On the identification of pristine and defected graphene nanoribbons by phonon signatures in the electron transport characteristics
• Inelastic vibrational signals in electron transport across graphene nanoconstrictions
• Graph-theoretical evaluation of the inelastic propensity rules for molecules with destructive quantum interference
• Conformation Controllable Inelastic Charge Transport and Shot Noise Behavior in Metal-String Single Molecular Devices
• Chebyshev Polynomial Method to Landauer-Büttiker Formula of Quantum Transport in Nanostructures
• Regimes and quantum bounds of nanoscale thermoelectrics with peaked transmission function