Ab initio vibrations in nonequilibrium nanowires

TL;DR

This paper reviews recent advances in understanding electronic and thermal transport in silicon nanowires and gold atomic chains, using ab initio methods to predict thermoelectric properties and vibrational damping.

Contribution

It combines density-functional theory and nonequilibrium Green's functions to analyze transport and vibrational damping in quasi-one-dimensional systems, providing quantitative predictions.

Findings

Quantitative predictions of thermoelectric properties in silicon nanowires

Microscopic evaluation of vibrational damping in gold atomic chains

Application of ab initio methods to nanoscale transport phenomena

Abstract

We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW's we compute the ballistic electronic and thermal transport properties on equal footing, allowing us to make quantitative predictions for the thermoelectric properties, while for the atomic gold chains we evaluate microscopically the damping of the vibrations, due to the coupling of the chain atoms to the modes in the bulk contacts. Both approaches are based on a combination of density-functional theory, and nonequilibrium Green's functions.