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

Abstract

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:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1376463
Grant/Contract Number:
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Materials Today Physics
Additional Journal Information:
Journal Volume: 1; Journal Issue: C; Journal ID: ISSN 2542-5293
Publisher:
Elsevier
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

Citation Formats

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., 2017. 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. Wed . "Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles". United States. doi:10.1016/j.mtphys.2017.05.004.
@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 = {Wed Jun 07 00:00:00 EDT 2017},
month = {Wed Jun 07 00:00:00 EDT 2017}
}

Journal Article:
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  • We present first-principles calculations of the thermal and thermal transport properties of Bi 2 Te 3 that combine an ab initio molecular dynamics (AIMD) approach to calculate interatomic force constants (IFCs) along with a full iterative solution of the Peierls-Boltzmann transport equation for phonons. The newly developed AIMD approach allows determination of harmonic and anharmonic interatomic forces at each temperature, which is particularly appropriate for highly anharmonic materials such as Bi 2 Te 3 . The calculated phonon dispersions, heat capacity, and thermal expansion coefficient are found to be in good agreement with measured data. The lattice thermal conductivity, κmore » l , calculated using the AIMD approach nicely matches measured values, showing better agreement than the κ l obtained using temperature-independent IFCs. A significant contribution to κ l from optic phonon modes is found. Already at room temperature, the phonon line shapes show a notable broadening and onset of satellite peaks reflecting the underlying strong anharmonicity.« less
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  • The complete sets of elastic constants of 4H and 6H silicon carbide single crystals were determined by Brillouin scattering. The elastic constants of 6H SiC are C{sub 11}=501{plus_minus}4, C{sub 33}=553{plus_minus}4, C{sub 44}=163{plus_minus}4, C{sub 12}=111{plus_minus}5, and C{sub 13}=52{plus_minus}9GPa; the corresponding ones of 4H SiC are the same within experimental uncertainties. The compressibility, 4.5{times}10{sup {minus}3}GPa, is about 3{endash}5 times smaller than those reported for polycrystalline SiC materials. {copyright} {ital 1997 American Institute of Physics.}