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  4. Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
 
research article

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

Garg, J.
•
Bonini, N.
•
Kozinsky, B.
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2011
Physical Review Letters

The thermal conductivity of disordered silicon-germanium alloys is computed from density-functional perturbation theory and with relaxation times that include both harmonic and anharmonic scattering terms. We show that this approach yields an excellent agreement at all compositions with experimental results and provides clear design rules for the engineering of nanostructured thermoelectrics. For Si(x)Ge(1-x), more than 50% of the heat is carried at room temperature by phonons of mean free path greater than 1 mu m, and an addition of as little as 12% Ge is sufficient to reduce the thermal conductivity to the minimum value achievable through alloying. Intriguingly, mass disorder is found to increase the anharmonic scattering of phonons through a modification of their vibration eigenmodes, resulting in an increase of 15% in thermal resistivity.

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Type
research article
DOI
10.1103/PhysRevLett.106.045901
Author(s)
Garg, J.
Bonini, N.
Kozinsky, B.
Marzari, N.  
Date Issued

2011

Published in
Physical Review Letters
Volume

106

Issue

4

Article Number

045901

Subjects

thermoelectric-materials

•

phonon dispersions

•

high temperatures

•

scattering

•

semiconductors

•

nanowires

•

order

•

ge

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/82942
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