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arXiv · 1312.7625

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

Jing-Tao Lü·Rasmus B. Christensen·Giuseppe Foti·Thomas Frederiksen·Tue Gunst·Mads Brandbyge
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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.

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Jing-Tao Lü, Rasmus B. Christensen, Giuseppe Foti, Thomas Frederiksen, Tue Gunst, Mads Brandbyge. 2013-12-30. Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation. https://doi.org/10.1103/physrevb.89.081405

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