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Ab initio study of mode-resolved phonon transmission at Si/Ge interfaces using atomistic Green's functions

Latour, Benoit and Shulumba, Nina and Minnich, Austin J. (2017) Ab initio study of mode-resolved phonon transmission at Si/Ge interfaces using atomistic Green's functions. Physical Review B, 96 (10). Art. No. 104310. ISSN 2469-9950. doi:10.1103/PhysRevB.96.104310.

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Solid interfaces with exceptionally low or high thermal conductance are of intense scientific and practical interest. However, realizing such interfaces is challenging due to a lack of knowledge of the phonon transmission coefficients between specific modes on each side of the interface and how the coefficients are affected by atomic scale structure. Here, we report an ab initio based study of phonon transmission at Si/Ge interfaces using a recent extension of the atomistic Green's function method that resolves transmission coefficients by mode. These results provide a detailed framework to investigate the precise transmission and reflection processes that lead to thermal resistance and how they depend on phonon frequency as well as incident angle. We find that the transmission and reflection processes can be partly explained with familiar concepts such as conservation of transverse momentum, but we also find that numerous phonons have zero transmission coefficient despite the existence of modes that satisfy transverse momentum conservation. This work provides detailed insights into precisely which phonons transmit or reflect at interfaces, knowledge necessary to design solid interfaces with extreme values of thermal conductance for thermoelectricity and heat management applications.

Item Type:Article
Related URLs:
URLURL TypeDescription
Shulumba, Nina0000-0002-2374-7487
Minnich, Austin J.0000-0002-9671-9540
Additional Information:© 2017 American Physical Society. Received 27 May 2017; revised manuscript received 9 August 2017; published 25 September 2017. B.L. and A.J.M. acknowledge the support of the DARPA MATRIX program under Grant No. HR0011-15-2-0039 and Boeing under the Boeing-Caltech Strategic Research & Development Relationship Agreement.
Funding AgencyGrant Number
Defense Advanced Research Projects Agency (DARPA)HR0011-15-2-0039
Boeing-Caltech Strategic Research & Development Relationship AgreementUNSPECIFIED
Issue or Number:10
Record Number:CaltechAUTHORS:20170925-111428940
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:81811
Deposited By: Tony Diaz
Deposited On:25 Sep 2017 18:20
Last Modified:15 Nov 2021 19:46

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