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research article

Effects of colored disorder on the heat conductivity of SiGe alloys from first principles

Fiorentino, Alfredo
•
Pegolo, Paolo  
•
Baroni, Stefano
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April 22, 2025
Physical Review B

Semiconducting alloys, in particular SiGe, have been employed for several decades as high-temperature thermoelectric materials. Devising strategies to reduce their thermal conductivity may provide a substantial improvement in their thermoelectric performance also at lower temperatures. We have carried out an ab initio investigation of the thermal conductivity of SiGe alloys with random and spatially correlated compositional disorder employing the quasiharmonic Green-Kubo (QHGK) theory with force constants computed from density functional theory. Leveraging QHGK and the hydrodynamic extrapolation to achieve size convergence, we obtained a detailed understanding of lattice heat conduction in SiGe and demonstrated that colored disorder suppresses thermal transport across the acoustic vibrational spectrum, leading to up to a fourfold enhancement in the intrinsic thermoelectric figure of merit.

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Type
research article
DOI
10.1103/physrevb.111.134205
Author(s)
Fiorentino, Alfredo

Scuola Internazionale Superiore di Studi Avanzati

Pegolo, Paolo  

École Polytechnique Fédérale de Lausanne

Baroni, Stefano

Scuola Internazionale Superiore di Studi Avanzati

Donadio, Davide

University of California, Davis

Date Issued

2025-04-22

Publisher

American Physical Society (APS)

Published in
Physical Review B
Volume

111

Issue

13

Article Number

134205

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderFunding(s)Grant NumberGrant URL

Ministero dell'Università e della Ricerca

101093374

NextGenerationEU

HR00112390126

ARES

2022W2BPCK

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Available on Infoscience
May 7, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/249922
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