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

Nakib Haider Protik, Ankita Katre, Lucas Lindsay, Jesús Carrete, Natalio Mingo, David Broido

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)31-38
Number of pages8
JournalMaterials Today Physics
Volume1
DOIs
StatePublished - Jun 2017

Funding

N.H.P. and D.B. acknowledge support from the Office of Naval Research MURI , Grant No. N00014-16-1-2436 and from the Pleiades computational cluster of Boston College . This work used the Extreme Science and Engineering Discovery Environment (XSEDE) [27] , which is supported by National Science Foundation grant number ACI-1548562 . N.H.P. acknowledges help from Dr. Chunhua Li with EPW calculations. L.L. acknowledges support from the U.S. Department of Energy , Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. A.K. and N.M. acknowledge support from the Air Force Office of Scientific Research , USAF under award No. FA9550615-1-0187 DEF. N.H.P. and D.B. acknowledge support from the Office of Naval Research MURI, Grant No. N00014-16-1-2436 and from the Pleiades computational cluster of Boston College. This work used the Extreme Science and Engineering Discovery Environment (XSEDE) [27], which is supported by National Science Foundation grant number ACI-1548562. N.H.P. acknowledges help from Dr. Chunhua Li with EPW calculations. L.L. acknowledges support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. A.K. and N.M. acknowledge support from the Air Force Office of Scientific Research, USAF under award No. FA9550615-1-0187 DEF.

Keywords

  • Boltzmann transport equation
  • Density functional theory
  • Electron-phonon interaction
  • Phonon-phonon interaction
  • Silicon carbide
  • Thermal conductivity

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