Unified description of inelastic propensity rules for electron transport through nanoscale junctions

TL;DR

This paper introduces a method to analyze inelastic electron-phonon effects in nanoscale junctions, identifying key symmetries and propensity rules using first-principles calculations, focusing on the most transmitting eigenchannels.

Contribution

The paper presents a novel approach to determine electronic and vibrational symmetries and propensity rules from first-principles calculations, simplifying the analysis by focusing on dominant eigenchannels.

Findings

Propensity rules depend on the symmetries of the dominant eigenchannels.

Only a few scattering states are needed for a complete transport description.

The method successfully applied to four different nanoscale systems.

Abstract

We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and hence to obtain the so-called propensity rules for the studied systems. We show that only a few scattering states -- namely those belonging to the most transmitting eigenchannels -- need to be considered for a complete description of the electron transport. We apply the method on first-principles calculations of four different systems and obtain the propensity rules in each case.