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Monte Carlo phonon transport simulations in hierarchically disordered silicon nanostructures

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Chakraborty, Dhritiman, Foster, Samuel and Neophytou, Neophytos (2018) Monte Carlo phonon transport simulations in hierarchically disordered silicon nanostructures. Physical Review B (Condensed Matter and Materials Physics), 98 (11). 115435 . doi:10.1103/PhysRevB.98.115435

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Official URL: http://dx.doi.org/10.1103/PhysRevB.98.115435

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Abstract

Hierarchical material nanostructuring is considered to be a very promising direction for high performance thermoelectric materials. In this work we investigate thermal transport in hierarchically nanostructured silicon. We consider the combined presence of nanocrystallinity and nanopores, arranged under both ordered and randomized positions and sizes, by solving the Boltzmann transport equation using the Monte Carlo method. We show that nanocrystalline boundaries degrade the thermal conductivity more drastically when the average grain size becomes smaller than the average phonon mean-free path. The introduction of pores degrades the thermal conductivity even further. Its effect, however, is significantly more severe when the pore sizes and positions are randomized, as randomization results in regions of higher porosity along the phonon transport direction, which introduce significant thermal resistance. We show that randomization acts as a large increase in the overall effective porosity. Using our simulations, we show that existing compact nanocrystalline and nanoporous theoretical models describe thermal conductivity accurately under uniform nanostructured conditions, but overestimate it in randomized geometries. We propose extensions to these models that accurately predict the thermal conductivity of randomized nanoporous materials based solely on a few geometrical features. Finally, we show that the new compact models introduced can be used within Matthiessen's rule to combine scattering from different geometrical features within

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science > Engineering
Library of Congress Subject Headings (LCSH): Nanostructures, Phonons, Monte Carlo method
Journal or Publication Title: Physical Review B (Condensed Matter and Materials Physics)
Publisher: American Physical Society
ISSN: 1098-0121
Official Date: 25 September 2018
Dates:
DateEvent
25 September 2018Published
27 August 2018Accepted
Volume: 98
Number: 11
Article Number: 115435
DOI: 10.1103/PhysRevB.98.115435
Status: Peer Reviewed
Publication Status: Published
Publisher Statement: ©2018 American Physical Society
Access rights to Published version: Restricted or Subscription Access
Copyright Holders: American Physical Society
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
678763H2020 European Research Councilhttp://dx.doi.org/10.13039/100010663

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