Thermal boundary conductance between high thermal conductivity boron arsenide and silicon

Wei, Zhiyong; Yang, Ze; Liu, Ming; Wu, Honglei; Chen, Yunfei; Yang, Fan

doi:10.1063/1.5139669

Title: Thermal boundary conductance between high thermal conductivity boron arsenide and silicon

Abstract

Thermal boundary conductance (TBC) is important for heat dissipation in light-emitting diodes (LEDs). In this study, we predicted the TBC between the high thermal conductivity boron arsenide (BAs) and silicon (Si) by nonequilibrium molecular dynamics (MD) simulations. From the thermal conductivity accumulation function with respect to phonon frequency, the dominant phonon frequencies for heat conduction in BAs are extremely different from those in Si. However, our nonequilibrium MD simulations indicated that the TBC of the BAs/Si interface was still high compared to most other interfaces, even though there was a major frequency mismatch in the thermal conductivity accumulation function between BAs and Si. The primary reason for the high TBC is the overlap of phonon density of states between BAs and Si in the frequency range of 5–8 THz. The range of predicted TBC of the BAs/Si interface was between 200 and 300 MW/m2 K in the temperature range of 300–700 K, and the values of the TBC were not sensitive to the temperature. We also found that the TBCs in Si/BAs and Si/Ge interfaces were close to each other considering the simulation uncertainty. This work indicates BAs as an excellent material for heat dissipation across the interfaces.

Authors:

; Yang, Ze; Liu, Ming; Wu, Honglei;

;

Publication Date:: Mon Feb 03 00:00:00 EST 2020

Sponsoring Org.:: USDOE

OSTI Identifier:: 1596888

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Name: Journal of Applied Physics Journal Volume: 127 Journal Issue: 5; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Wei, Zhiyong, Yang, Ze, Liu, Ming, Wu, Honglei, Chen, Yunfei, and Yang, Fan. Thermal boundary conductance between high thermal conductivity boron arsenide and silicon.  United States: N. p., 2020. 
Web.  doi:10.1063/1.5139669.

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                    Wei, Zhiyong, Yang, Ze, Liu, Ming, Wu, Honglei, Chen, Yunfei, & Yang, Fan. Thermal boundary conductance between high thermal conductivity boron arsenide and silicon.  United States.  https://doi.org/10.1063/1.5139669

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                    Wei, Zhiyong, Yang, Ze, Liu, Ming, Wu, Honglei, Chen, Yunfei, and Yang, Fan. Mon .  
"Thermal boundary conductance between high thermal conductivity boron arsenide and silicon".  United States.  https://doi.org/10.1063/1.5139669.

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@article{osti_1596888,

  title        = {Thermal boundary conductance between high thermal conductivity boron arsenide and silicon},

  author       = {Wei, Zhiyong and Yang, Ze and Liu, Ming and Wu, Honglei and Chen, Yunfei and Yang, Fan},

  abstractNote = {Thermal boundary conductance (TBC) is important for heat dissipation in light-emitting diodes (LEDs). In this study, we predicted the TBC between the high thermal conductivity boron arsenide (BAs) and silicon (Si) by nonequilibrium molecular dynamics (MD) simulations. From the thermal conductivity accumulation function with respect to phonon frequency, the dominant phonon frequencies for heat conduction in BAs are extremely different from those in Si. However, our nonequilibrium MD simulations indicated that the TBC of the BAs/Si interface was still high compared to most other interfaces, even though there was a major frequency mismatch in the thermal conductivity accumulation function between BAs and Si. The primary reason for the high TBC is the overlap of phonon density of states between BAs and Si in the frequency range of 5–8 THz. The range of predicted TBC of the BAs/Si interface was between 200 and 300 MW/m2 K in the temperature range of 300–700 K, and the values of the TBC were not sensitive to the temperature. We also found that the TBCs in Si/BAs and Si/Ge interfaces were close to each other considering the simulation uncertainty. This work indicates BAs as an excellent material for heat dissipation across the interfaces.},

  doi          = {10.1063/1.5139669},

  journal      = {Journal of Applied Physics},

  number       = 5,

  volume       = 127,

  place        = {United States},

  year         = {Mon Feb 03 00:00:00 EST 2020},

  month        = {Mon Feb 03 00:00:00 EST 2020}

}

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Title: Thermal boundary conductance between high thermal conductivity boron arsenide and silicon

Abstract

Citation Formats

Phonon transport across a Si–Ge interface: The role of inelastic bulk scattering journal, January 2019

Mean free path dependent phonon contributions to interfacial thermal conductance journal, June 2017

Anisotropic and inhomogeneous thermal conduction in suspended thin-film polycrystalline diamond journal, May 2016

Unusual high thermal conductivity in boron arsenide bulk crystals journal, July 2018

Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids journal, January 2016

Phonon transport at interfaces between different phases of silicon and germanium journal, January 2017

Modeling solid-state chemistry: Interatomic potentials for multicomponent systems journal, March 1989

Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids journal, October 2017

Heat transport in silicon from first-principles calculations journal, August 2011

Effect of crystalline/amorphous interfaces on thermal transport across confined thin films and superlattices journal, June 2016

Ultrahigh thermal conductivity confirmed in boron arsenide journal, August 2018

Energy dissipation and transport in nanoscale devices journal, March 2010

Tightly Bound Excitons in Monolayer WSe 2 journal, July 2014

Tuning the interfacial thermal conductance via the anisotropic elastic properties of graphite journal, April 2019

Layer-by-layer thermal conductivities of the Group III nitride films in blue/green light emitting diodes journal, May 2012

Influence of miscut angle of Si(111) substrates on the performance of InGaN LEDs journal, December 2013

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

Tunable Thermal Energy Transport across Diamond Membranes and Diamond–Si Interfaces by Nanoscale Graphoepitaxy journal, April 2019

Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations journal, March 2017

Thermal conductivity of BN-C nanostructures journal, September 2012

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Effect of interfacial species mixing on phonon transport in semiconductor superlattices journal, February 2009

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond? journal, July 2013

Experimental observation of high thermal conductivity in boron arsenide journal, July 2018

Atomistic study of zinc-blende BAs from molecular dynamics journal, February 1999

Thermal boundary resistance journal, July 1989

Interface Thermal Resistance between Dissimilar Anharmonic Lattices journal, September 2005

Distributions of phonon lifetimes in Brillouin zones journal, March 2015

Near-Junction Thermal Management: Thermal Conduction in Gallium Nitride Composite Substrates journal, January 2015

Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations journal, October 2009

Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K journal, January 1978

Comparison of atomic-level simulation methods for computing thermal conductivity journal, April 2002

Gas-pressure chemical vapor transport growth of millimeter-sized c-BAs single crystals with moderate thermal conductivity journal, June 2018

Mode dependent lattice thermal conductivity of single layer graphene journal, October 2014

Molecular-dynamics simulation of thermal conductivity of silicon crystals journal, January 2000

Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and SiO 2 journal, April 2010

High thermal conductivity in cubic boron arsenide crystals journal, July 2018

Thermal transport across graphene/SiC interface: effects of atomic bond and crystallinity of substrate journal, March 2015

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Phonon transport across a Si–Ge interface: The role of inelastic bulk scattering
journal, January 2019

Mean free path dependent phonon contributions to interfacial thermal conductance
journal, June 2017

Anisotropic and inhomogeneous thermal conduction in suspended thin-film polycrystalline diamond
journal, May 2016

Unusual high thermal conductivity in boron arsenide bulk crystals
journal, July 2018

Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
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Phonon transport at interfaces between different phases of silicon and germanium
journal, January 2017

Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
journal, March 1989

Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids
journal, October 2017

Heat transport in silicon from first-principles calculations
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Effect of crystalline/amorphous interfaces on thermal transport across confined thin films and superlattices
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Ultrahigh thermal conductivity confirmed in boron arsenide
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journal, March 2010

Tightly Bound Excitons in Monolayer ${WSe}_{2}$
journal, July 2014

Tuning the interfacial thermal conductance via the anisotropic elastic properties of graphite
journal, April 2019

Layer-by-layer thermal conductivities of the Group III nitride films in blue/green light emitting diodes
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Tunable Thermal Energy Transport across Diamond Membranes and Diamond–Si Interfaces by Nanoscale Graphoepitaxy
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Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations
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journal, March 1995

Effect of interfacial species mixing on phonon transport in semiconductor superlattices
journal, February 2009

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013

Experimental observation of high thermal conductivity in boron arsenide
journal, July 2018

Atomistic study of zinc-blende BAs from molecular dynamics
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Thermal boundary resistance
journal, July 1989

Interface Thermal Resistance between Dissimilar Anharmonic Lattices
journal, September 2005

Distributions of phonon lifetimes in Brillouin zones
journal, March 2015

Near-Junction Thermal Management: Thermal Conduction in Gallium Nitride Composite Substrates
journal, January 2015

Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations
journal, October 2009

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journal, January 1978

Comparison of atomic-level simulation methods for computing thermal conductivity
journal, April 2002

Gas-pressure chemical vapor transport growth of millimeter-sized c-BAs single crystals with moderate thermal conductivity
journal, June 2018

Mode dependent lattice thermal conductivity of single layer graphene
journal, October 2014

Molecular-dynamics simulation of thermal conductivity of silicon crystals
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Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and ${SiO}_{2}$
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High thermal conductivity in cubic boron arsenide crystals
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