Inelastic shot noise characteristics of nanoscale junctions from first principles

Abstract

We describe an implementation of ab-initio methodology to compute inelastic shot noise signals due to electron-vibration scattering in nanoscale junctions. The method is based on the framework of non-equilibrium Keldysh Green's functions with a description of electronic structure and nuclear vibrations from density functional theory. Our implementation is illustrated with simulations of electron transport in Au and Pt atomic point contacts. We show that the computed shot noise characteristics of the Au contacts can be understood in terms of a simple two-site tight-binding model representing the two apex atoms of the vibrating nano-junction. We also show that the shot noise characteristics of Pt contacts exhibit more complex features associated with inelastic interchannel scattering. These inelastic noise features are shown to provide additional information about the electron-phonon coupling and the multichannel structure of Pt contacts than what is readily derived from the corresponding conductance characteristics.We finally analyze a set of Au atomic chains of different lengths and strain conditions and provide a quantitative comparison with the recent shot noise experiments reported by Kumar et al. [Phys. Rev. Lett. 108, 146602 (2012)].

14 pages, 10 figures. Published in Physical Review B (2012)

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Cited by in corpus (10)

• Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
• Hierarchical quantum master equation approach to current fluctuations in nonequilibrium charge transport through nanosystems
• Nonequilibrium diagrammatic technique for Hubbard Green functions
• Optical properties of periodically-driven open nonequilibrium quantum systems
• Shot noise variation within ensembles of gold atomic break junctions at room temperature
• Full counting statistics of phonon-assisted Andreev tunneling through a quantum dot coupled to normal and superconducting leads
• Dissipative time-dependent quantum transport theory: quantum interference and phonon induced decoherence dynamics
• Build-up of Vibron-Mediated Electron Correlations in Molecular Junctions
• Conformation Controllable Inelastic Charge Transport and Shot Noise Behavior in Metal-String Single Molecular Devices
• Influence of electron-vibration interactions on electronic current noise of atomic and molecular junctions