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

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. It helps explain the qualitative disagreement thatmore »« less

Authors:

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)

Publication Date:: Wed Jun 07 00:00:00 EDT 2017

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1376463

Alternate Identifier(s):: OSTI ID: 1550279

Grant/Contract Number:: AC05-00OR22725

Resource Type:: 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.

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                    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.  https://doi.org/10.1016/j.mtphys.2017.05.004

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                    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.  https://doi.org/10.1016/j.mtphys.2017.05.004.  https://www.osti.gov/servlets/purl/1376463.

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@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}

}

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Works referencing / citing this record:

Thermal conductivity of GaN, ${}^{71}{GaN}$ , and SiC from 150 K to 850 K
journal, January 2019

Zheng, Qiye; Li, Chunhua; Rai, Akash
Physical Review Materials, Vol. 3, Issue 1
DOI: 10.1103/physrevmaterials.3.014601

Thermal boundary resistance measurement and analysis across SiC/SiO ₂ interface
journal, September 2019

Deng, Shichen; Xiao, Chengdi; Yuan, Jiale
Applied Physics Letters, Vol. 115, Issue 10
DOI: 10.1063/1.5111157

Molecular dynamics simulations of silicon carbide nanowires under single-ion irradiation
journal, September 2019

He, Wanzhen; Chen, Changqing; Xu, Zhiping
Journal of Applied Physics, Vol. 126, Issue 12
DOI: 10.1063/1.5121873

Strong effect of electron-phonon interaction on the lattice thermal conductivity in 3C-SiC
journal, August 2017

Wang, Tianshi; Gui, Zhigang; Janotti, Anderson
Physical Review Materials, Vol. 1, Issue 3
DOI: 10.1103/physrevmaterials.1.034601

Modeling ballistic phonon transport from a cylindrical electron beam heat source
journal, September 2019

Wehmeyer, Geoff
Journal of Applied Physics, Vol. 126, Issue 12
DOI: 10.1063/1.5115165

Thermal Boundary Resistance Measurement and Analysis Across SiC/SiO2 Interface
text, January 2019

Deng, Shichen; Xiao, Chengdi; Yuan, Jiale
arXiv
DOI: 10.48550/arxiv.1905.08570

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Similar Records

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

Abstract

Citation Formats

Thermal Conductivity of Pure and Impure Silicon, Silicon Carbide, and Diamond journal, December 1964

Phonon‐electron scattering in single crystal silicon carbide journal, December 1993

Thermal conductivity and electrical properties of 6 H silicon carbide journal, September 1979

Determination of the thermal diffusivity and conductivity of monocrystalline silicon carbide (300-2300 K) journal, January 1997

Thermal conductivity of 4H-SiC single crystals journal, February 2013

ShengBTE: A solver of the Boltzmann transport equation for phonons journal, June 2014

An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity journal, July 1995

Isotope scattering of dispersive phonons in Ge journal, January 1983

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 − x alloys from first principles journal, November 2012

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions journal, December 2016

Electron-phonon interaction using Wannier functions journal, October 2007

Structure parameters and polarity of the wurtzite type compounds Sic—2H and ZnO journal, December 1979

On the lattice parameters of silicon carbide journal, February 2009

Electronic properties of cubic and hexagonal SiC polytypes from ab initio calculations journal, October 1994

Phonon Dispersion Curves by Raman Scattering in SiC, Polytypes 3 C , 4 H , 6 H , 1 5 R , and 2 1 R journal, September 1968

XSEDE: Accelerating Scientific Discovery journal, September 2014

Computation of crystal Green's functions in the complex-energy plane with the use of the analytical tetrahedron method journal, March 1984

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions dataset, January 2019

Thermal conductivity of GaN, GaN 71 , and SiC from 150 K to 850 K journal, January 2019

Thermal boundary resistance measurement and analysis across SiC/SiO 2 interface journal, September 2019

Molecular dynamics simulations of silicon carbide nanowires under single-ion irradiation journal, September 2019

Strong effect of electron-phonon interaction on the lattice thermal conductivity in 3C-SiC journal, August 2017

Modeling ballistic phonon transport from a cylindrical electron beam heat source journal, September 2019

Thermal Boundary Resistance Measurement and Analysis Across SiC/SiO2 Interface text, January 2019

Thermal Conductivity of Pure and Impure Silicon, Silicon Carbide, and Diamond
journal, December 1964

Phonon‐electron scattering in single crystal silicon carbide
journal, December 1993

Thermal conductivity and electrical properties of 6 H silicon carbide
journal, September 1979

Determination of the thermal diffusivity and conductivity of monocrystalline silicon carbide (300-2300 K)
journal, January 1997

Thermal conductivity of 4H-SiC single crystals
journal, February 2013

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity
journal, July 1995

Isotope scattering of dispersive phonons in Ge
journal, January 1983

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Thermal conductivity of bulk and nanowire Mg $_{2}$ Si $_{x}$ Sn $_{1 - x}$ alloys from first principles
journal, November 2012

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
journal, December 2016

Electron-phonon interaction using Wannier functions
journal, October 2007

Structure parameters and polarity of the wurtzite type compounds Sic—2H and ZnO
journal, December 1979

On the lattice parameters of silicon carbide
journal, February 2009

Electronic properties of cubic and hexagonal SiC polytypes from ab initio calculations
journal, October 1994

Phonon Dispersion Curves by Raman Scattering in SiC, Polytypes $3 C$ , $4 H$ , $6 H$ , $15 R$ , and $21 R$
journal, September 1968

XSEDE: Accelerating Scientific Discovery
journal, September 2014

Computation of crystal Green's functions in the complex-energy plane with the use of the analytical tetrahedron method
journal, March 1984

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
dataset, January 2019

Thermal conductivity of GaN, ${}^{71}{GaN}$ , and SiC from 150 K to 850 K
journal, January 2019

Thermal boundary resistance measurement and analysis across SiC/SiO ₂ interface
journal, September 2019

Molecular dynamics simulations of silicon carbide nanowires under single-ion irradiation
journal, September 2019

Strong effect of electron-phonon interaction on the lattice thermal conductivity in 3C-SiC
journal, August 2017

Modeling ballistic phonon transport from a cylindrical electron beam heat source
journal, September 2019

Thermal Boundary Resistance Measurement and Analysis Across SiC/SiO2 Interface
text, January 2019