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Super-suppression of long phonon mean-free-paths in nano-engineered Si due to heat current anticorrelations

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Hosseini, S. Aria, Davies, Alathea, Dickey, Ian, Neophytou, Neophytos, Greaney, P. Alex and de Sousa Oliveira, Laura (2022) Super-suppression of long phonon mean-free-paths in nano-engineered Si due to heat current anticorrelations. Materials Today Physics, 27 . 100719. doi:10.1016/j.mtphys.2022.100719 ISSN 2542-5293.

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Official URL: https://doi.org/10.1016/j.mtphys.2022.100719

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Abstract

The ability to minimize the thermal conductivity of dielectrics with minimal structural intervention that could affect electrical properties is an important capability for engineering thermoelectric efficiency in low-cost materials such as Si. We recently reported the discovery of special arrangements for nanoscale pores in Si that produce a particularly large reduction in thermal conductivity accompanied by strongly anticorrelated heat current fluctuations [1] – a phenomenon that is missed by the diffuse adiabatic boundary conditions conventionally used in Boltzmann transport models. This manuscript presents the results of molecular dynamics simulations and a Monte Carlo ray tracing model that teases apart this phenomenon to reveal that special pore layouts elastically backscatter long-wavelength heat-carrying phonons. This means that heat carriage by a phonon before scattering is undone by the scattered phonon, resulting in an effective mean-free-path that is significantly shorter than the geometric line-of-sight due to the pores. This effect is particularly noticeable for the long-wavelength, long mean-free-path phonons whose transport is impeded drastically more than is expected purely from the usual considerations of scattering defined by the distance between defects. This “super-suppression” of the mean-free-path below the characteristic length scale of the nanostructuring offers a route for minimizing thermal conductivity with minimal structural impact, while the stronger impact on long wavelengths offers possibilities for the design of band-pass phonon filtering. Moreover, the ray tracing model developed in this paper shows that different forms of correlated scattering imprint a unique signature in the heat current autocorrelation function that could be used as a diagnostic in other nanostructured systems.

Item Type: Journal Article
Divisions: Faculty of Science, Engineering and Medicine > Engineering > Engineering
SWORD Depositor: Library Publications Router
Journal or Publication Title: Materials Today Physics
Publisher: Elsevier
ISSN: 2542-5293
Official Date: October 2022
Dates:
DateEvent
October 2022Published
20 June 2022Available
12 May 2022Accepted
Volume: 27
Article Number: 100719
DOI: 10.1016/j.mtphys.2022.100719
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Date of first compliant deposit: 11 August 2022

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