Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

By M. Paulsson, Thomas Frederiksen, Mads Brandbyge. 2005

139 citations recorded by the source corpus.

Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the nonequilibrium Green's function method. The accuracy is demonstrated with a first-principles calculation on an atomic gold wire. Quantitative agreement between the full nonequilibrium Green's function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including nonequilibrium heating and provide a convenient way of parameterizing the physics. This is exemplified by fitting the expressions to the experimentally observed conductances through both an atomic gold wire and a hydrogen molecule.

Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/8de018865b03140766ff6a0e5d6c25485fb9259e

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In Atomic and Molecular Physics, and Optics

In Biomedical Engineering

In Electrical and Electronic Engineering

Citations in the corpus

Molecular transport junctions: vibrational effects (2006, background): “A recently proposed simplified version of the BA approach [161] [166] [167] [241] can handle relatively large systems within its range of validity.”