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

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. Itmore » 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.« less
Authors:
 [1] ;  [2] ; ORCiD logo [3] ;  [4] ;  [2] ;  [1]
  1. Boston College, Chestnut Hill, MA (United States)
  2. LITEN, Grenoble cedex (France)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. TU Wien, Vienna (Austria)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Materials Today Physics
Additional Journal Information:
Journal Volume: 1; Journal Issue: C; Journal ID: ISSN 2542-5293
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Silicon carbide; Thermal conductivity; Phonon-phonon interaction; Electron-phonon interaction; Density functional theory; Boltzmann transport equation
OSTI Identifier:
1376463

Protik, Nakib Haider, Katre, Ankita, Lindsay, Lucas R., Carrete, Jesus, Mingo, Natalio, and Broido, David. Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles. United States: N. p., Web. doi:10.1016/j.mtphys.2017.05.004.
Protik, Nakib Haider, Katre, Ankita, Lindsay, Lucas R., Carrete, Jesus, Mingo, Natalio, & Broido, David. Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles. United States. doi:10.1016/j.mtphys.2017.05.004.
Protik, Nakib Haider, Katre, Ankita, Lindsay, Lucas R., Carrete, Jesus, Mingo, Natalio, and Broido, David. 2017. "Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles". United States. doi:10.1016/j.mtphys.2017.05.004. https://www.osti.gov/servlets/purl/1376463.
@article{osti_1376463,
title = {Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles},
author = {Protik, Nakib Haider and Katre, Ankita and Lindsay, Lucas R. and Carrete, Jesus and Mingo, Natalio and Broido, David},
abstractNote = {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, κin and κout, 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 κin and κout 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, κin is found to be larger than κout 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.},
doi = {10.1016/j.mtphys.2017.05.004},
journal = {Materials Today Physics},
number = C,
volume = 1,
place = {United States},
year = {2017},
month = {6}
}