Inelastic effects on the transport properties of alkanethiols

Abstract

Using first-principles approaches we investigate local heating and the inelastic contribution to the current for various alkanethiols sandwiched between metal electrodes. In the absence of good heat dissipation into the bulk electrodes, we find that the local temperature of the alkanethiols is relatively insensitive to their length. This is due to the rates of heating and cooling processes scaling similarly with length. On the other hand, when considering heat dissipation into the bulk electrodes, the local temperature of alkanethiols decreases as their length increases. We also find that the inelastic scattering profile displays an odd-even effect with length which compares well with experimental results. This effect is due to the alternating direction of the CH3 group motion with respect to current flow with increasing C atoms in the chain, and is very sensitive to the structure of the carbon-sulfur-gold bond. Inelastic scattering profiles can therefore help illuminate the bonding configuration of molecules to metallic surfaces.

5 pages, 4 figures

References in corpus (3)

• High-bias stability of monatomic chains
• Inelastic current-voltage characteristics of atomic and molecular junctions
• Role of heating and current-induced forces in the stability of atomic wires

Cited by in corpus (27)

• Molecular Transport Junctions: Vibrational Effects
• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Molecular Transport Junctions: Propensity Rules for Inelastic Electron Tunneling Spectra
• First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions
• The transfer of energy between electrons and ions in solids
• Heat generation by electric current in mesoscopic devices
• Electron transfer across a thermal gradient
• Effect of electron-phonon scattering on shot noise in nanoscale junctions
• Generalization and applicability of the Landauer formula for non-equilibrium current in the presence of interactions
• The electric current induced heat generation in a strongly interacting quantum dot in the Coulomb blockade regime
• Local Temperatures Out of Equilibrium
• Vibrational effects in the linear conductance of carbon nanotubes
• Seebeck Coefficients in Nanoscale Junctions: Effects of Electron-vibration Scattering and Local Heating
• Effect of Thermoelectric Cooling in Nanoscale Junctions
• Incoherent Transport through Molecules on Silicon in the vicinity of a Dangling Bond
• First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
• Identification of the Atomic Scale Structures of the Gold-Thiol Interfaces of Molecular Nanowires by Inelastic Tunneling Spectroscopy
• Local electron and ionic heating effects on the conductance of nanostructures
• Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions
• Non-thermal vibrations in biased molecular junctions
• Inelastic Tunneling Spectroscopy of Gold-Thiol and Gold-Thiolate Interfaces in Molecular Junctions: The Role of Hydrogen
• Inelastic Current Noise in Nanoscale Systems: Scattering Theory Analysis
• Scattering Theory Approach to Inelastic Transport in Nanoscale Systems
• Effects of Isotope Substitution on Local Heating and Inelastic current in Hydrogen Molecular Junctions
• A theoretical model for single molecule incoherent scanning tunneling spectroscopy
• Generalized Voigt broadening due to thermal fluctuations of electromechanical nanosensors and molecular electronic junctions
• Fano Resonances in Quantum Transport with Vibrations