Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles

Protik, Nakib Haider; Katre, Ankita; Lindsay, Lucas R.; Carrete, Jesus; Mingo, Natalio; Broido, David

doi:10.1016/j.mtphys.2017.05.004

Title: Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles

Journal Article · Wed Jun 07 00:00:00 EDT 2017 · Materials Today Physics

DOI:https://doi.org/10.1016/j.mtphys.2017.05.004· OSTI ID:1376463

Protik, Nakib Haider ^[1]; Katre, Ankita ^[2];

^[3]; Carrete, Jesus ^[4]; Mingo, Natalio ^[2]; Broido, David ^[1]

Boston College, Chestnut Hill, MA (United States)
LITEN, Grenoble cedex (France)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
TU Wien, Vienna (Austria)

Here, silicon carbide (SiC) is a wide band gap semiconductor with a variety of industrial applications. Among its many useful properties is its high thermal conductivity, which makes it advantageous for thermal management applications. In this paper we present ab initio calculations of the in-plane and cross-plane thermal conductivities, κ_in and κ_out, of three common hexagonal polytypes of SiC: 2H, 4H and 6H. The phonon Boltzmann transport equation is solved iteratively using as input interatomic force constants determined from density functional theory. Both κ_in and κ_out decrease with increasing n in nH SiC because of additional low-lying optic phonon branches. These optic branches are characterized by low phonon group velocities, and they increase the phase space for phonon-phonon scattering of acoustic modes. Also, for all n, κ_in is found to be larger than κ_out in the temperature range considered. At electron concentrations present in experimental samples, scattering of phonons by electrons is shown to be negligible except well below room temperature where it can lead to a significant reduction of the lattice thermal conductivity. This work highlights the power of ab initio approaches in giving quantitative, predictive descriptions of thermal transport in materials. It helps explain the qualitative disagreement that exists among different sets of measured thermal conductivity data and provides information of the relative quality of samples from which measured data was obtained.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1376463

Alternate ID(s):: OSTI ID: 1550279

Journal Information:: Materials Today Physics, Vol. 1, Issue C; ISSN 2542-5293

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 38 works

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Cited By (6)

Thermal conductivity of GaN, ${}^{71}{GaN}$ , and SiC from 150 K to 850 K Zheng, Qiye; Li, Chunhua; Rai, Akash Physical Review Materials, Vol. 3, Issue 1 https://doi.org/10.1103/physrevmaterials.3.014601	journal	January 2019
Thermal boundary resistance measurement and analysis across SiC/SiO ₂ interface Deng, Shichen; Xiao, Chengdi; Yuan, Jiale Applied Physics Letters, Vol. 115, Issue 10 https://doi.org/10.1063/1.5111157	journal	September 2019
Molecular dynamics simulations of silicon carbide nanowires under single-ion irradiation He, Wanzhen; Chen, Changqing; Xu, Zhiping Journal of Applied Physics, Vol. 126, Issue 12 https://doi.org/10.1063/1.5121873	journal	September 2019
Strong effect of electron-phonon interaction on the lattice thermal conductivity in 3C-SiC Wang, Tianshi; Gui, Zhigang; Janotti, Anderson Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/physrevmaterials.1.034601	journal	August 2017
Modeling ballistic phonon transport from a cylindrical electron beam heat source Wehmeyer, Geoff Journal of Applied Physics, Vol. 126, Issue 12 https://doi.org/10.1063/1.5115165	journal	September 2019
Thermal Boundary Resistance Measurement and Analysis Across SiC/SiO2 Interface Deng, Shichen; Xiao, Chengdi; Yuan, Jiale arXiv https://doi.org/10.48550/arxiv.1905.08570	text	January 2019

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36 MATERIALS SCIENCE
Silicon carbide
Thermal conductivity
Phonon-phonon interaction
Electron-phonon interaction
Density functional theory
Boltzmann transport equation

Title: Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles

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