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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
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  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:
Accepted Manuscript
Journal Name:
Materials Today Physics
Additional Journal Information:
Journal Volume: 1; Journal Issue: C; Journal ID: ISSN 2542-5293
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; Silicon carbide; Thermal conductivity; Phonon-phonon interaction; Electron-phonon interaction; Density functional theory; Boltzmann transport equation
OSTI Identifier: