Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic lattice dynamics provides a powerful framework for the description of heat transport at the nanoscale. One of the advantages of this method is that it naturally includes quantum effects due to atoms vibrations, which are needed to compute the thermal properties of semiconductors widely used in nanotechnology, like silicon and carbon, even at room temperature. While the heat transport picture substantially differs between amorphous and crystalline semiconductors from a microscopic standpoint, a unified approach to simulate both crystals and glasses has been devised. Here, we introduce a unified workflow, which implements both the Boltzmann Transport equation and the quasi-harmonic Green-Kubo methods. We discuss how the theory can be optimized to exploit modern parallel architectures, and how it is implemented in ALD: a versatile and scalable open-source software to compute phonon transport in solids. This approach is applied to crystalline and partially disordered silicon-based systems, including bulk silicon and clathrates, and on silicon–germanium alloy clathrates with largely reduced thermal conductivity.
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7 October 2020
Research Article|
October 06 2020
Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids
Special Collection:
Photothermics
Giuseppe Barbalinardo
;
Giuseppe Barbalinardo
a)
Department of Chemistry, University of California, Davis
, Davis, California 95616, USA
a)Author to whom correspondence should be addressed: gbarbalinardo@ucdavis.edu
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Zekun Chen
;
Zekun Chen
Department of Chemistry, University of California, Davis
, Davis, California 95616, USA
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Nicholas W. Lundgren
;
Nicholas W. Lundgren
Department of Chemistry, University of California, Davis
, Davis, California 95616, USA
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Davide Donadio
Department of Chemistry, University of California, Davis
, Davis, California 95616, USA
a)Author to whom correspondence should be addressed: gbarbalinardo@ucdavis.edu
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a)Author to whom correspondence should be addressed: gbarbalinardo@ucdavis.edu
b)
Electronic mail: ddonadio@ucdavis.edu
Note: This paper is part of the Special Topic on Photothermics.
J. Appl. Phys. 128, 135104 (2020)
Article history
Received:
June 30 2020
Accepted:
August 30 2020
Citation
Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren, Davide Donadio; Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids. J. Appl. Phys. 7 October 2020; 128 (13): 135104. https://doi.org/10.1063/5.0020443
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