Transmission eigenchannels for coherent phonon transport

We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain, where all steps can be carried out analytically. More impo...

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Bibliographic Details
Published in:arXiv.org 2018-01
Main Authors: Klöckner, J C, Cuevas, J C, Pauly, F
Format: Article
Language:English
Subjects:
Alkanes
Benzene
Bromination
Chains
Dimensional analysis
Gold
Green's functions
Nanotechnology devices
Phonons
Online Access:Get full text
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Summary:We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain, where all steps can be carried out analytically. More importantly, we show how the procedure can be combined with ab initio calculations to provide a better understanding of phonon heat transport in realistic atomic-scale junctions. In particular, we study the phonon eigenchannels in a gold metallic atomic-size contact and different single-molecule junctions based on molecules such as an alkane chain, C\(_{60}\), and a brominated benzene-diamine, where in this latter case destructive phonon interference effects take place.
ISSN:2331-8422
DOI:10.48550/arxiv.1801.10379