Molecular dynamics study of thermal transport across Ga2O3–diamond interfaces

Alexander Petkov; Abhishek Mishra; James W Pomeroy; Martin Kuball

doi:10.1063/5.0132859

Molecular dynamics study of thermal transport across Ga₂O₃–diamond interfaces

Alexander Petkov, Abhishek Mishra, James W Pomeroy, Martin Kuball

School of Physics

Research output: Contribution to journal › Article (Academic Journal) › peer-review

18 Citations (Scopus)

Abstract

Integration of β-Ga₂O₃ with high thermal conductivity materials such as diamond has been considered due to β-Ga₂O₃'s low and anisotropic thermal conductivity, reaching only 27 W m^–1 K^–1. However, the effect of crystallographic orientation on thermal interface resistance has not been studied extensively, which is relevant for potential device architectures. In this work, we use molecular dynamics simulations to investigate the crystal orientation-dependent thermal boundary resistance (TBR) across van der Waals bonded diamond–β-Ga₂O₃ and ionicly bonded amorphous Al₂O₃–β-Ga₂O₃ interfaces. Al₂O₃ is often used as interlayer to grow diamond onto Ga₂O₃. We find that TBR values across the van der Waals interface may vary by up to 70% depending on the orientation of the β-Ga₂O₃, while the Al₂O₃–β-Ga₂O₃ TBR values remain around 0.9 ± 0.3 m² KGW⁻¹. We, thus, conclude on the optimal direction of β-Ga₂O₃ to use for reducing the TBR in these heterostructures.

Original language	English
Article number	031602
Number of pages	5
Journal	Applied Physics Letters
Volume	122
Issue number	3
DOIs	https://doi.org/10.1063/5.0132859
Publication status	Published - 18 Jan 2023

Bibliographical note

A.P. acknowledges funding and support from the Engineering and Physical Sciences Research Council (EPSRC) Centre for Doctoral Training in Condensed Matter Physics (CDTCMP), Grant No. EP/L015544/1. The work of Martin Kuball was supported by the Royal Academy of Engineering through the Chair in Emerging Technologies Scheme. The authors acknowledge use of the University of Bristol’s Advanced Computing Research Centre HPC Facilities.

Research Groups and Themes

CDTR

Keywords

gallium oxide
diamond
thermal conductivity
semicondurtors
ultra-wide band gap materials

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Cite this

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title = "Molecular dynamics study of thermal transport across Ga2O3–diamond interfaces",

abstract = "Integration of β-Ga2O3 with high thermal conductivity materials such as diamond has been considered due to β-Ga2O3's low and anisotropic thermal conductivity, reaching only 27 W m–1 K–1. However, the effect of crystallographic orientation on thermal interface resistance has not been studied extensively, which is relevant for potential device architectures. In this work, we use molecular dynamics simulations to investigate the crystal orientation-dependent thermal boundary resistance (TBR) across van der Waals bonded diamond–β-Ga2O3 and ionicly bonded amorphous Al2O3–β-Ga2O3 interfaces. Al2O3 is often used as interlayer to grow diamond onto Ga2O3. We find that TBR values across the van der Waals interface may vary by up to 70% depending on the orientation of the β-Ga2O3, while the Al2O3–β-Ga2O3 TBR values remain around 0.9 ± 0.3 m2 KGW−1. We, thus, conclude on the optimal direction of β-Ga2O3 to use for reducing the TBR in these heterostructures.",

keywords = "gallium oxide, diamond, thermal conductivity, semicondurtors, ultra-wide band gap materials",

author = "Alexander Petkov and Abhishek Mishra and Pomeroy, {James W} and Martin Kuball",

note = "A.P. acknowledges funding and support from the Engineering and Physical Sciences Research Council (EPSRC) Centre for Doctoral Training in Condensed Matter Physics (CDTCMP), Grant No. EP/L015544/1. The work of Martin Kuball was supported by the Royal Academy of Engineering through the Chair in Emerging Technologies Scheme. The authors acknowledge use of the University of Bristol{\textquoteright}s Advanced Computing Research Centre HPC Facilities.",

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T1 - Molecular dynamics study of thermal transport across Ga2O3–diamond interfaces

AU - Petkov, Alexander

AU - Mishra, Abhishek

AU - Pomeroy, James W

AU - Kuball, Martin

N1 - A.P. acknowledges funding and support from the Engineering and Physical Sciences Research Council (EPSRC) Centre for Doctoral Training in Condensed Matter Physics (CDTCMP), Grant No. EP/L015544/1. The work of Martin Kuball was supported by the Royal Academy of Engineering through the Chair in Emerging Technologies Scheme. The authors acknowledge use of the University of Bristol’s Advanced Computing Research Centre HPC Facilities.

PY - 2023/1/18

Y1 - 2023/1/18

N2 - Integration of β-Ga2O3 with high thermal conductivity materials such as diamond has been considered due to β-Ga2O3's low and anisotropic thermal conductivity, reaching only 27 W m–1 K–1. However, the effect of crystallographic orientation on thermal interface resistance has not been studied extensively, which is relevant for potential device architectures. In this work, we use molecular dynamics simulations to investigate the crystal orientation-dependent thermal boundary resistance (TBR) across van der Waals bonded diamond–β-Ga2O3 and ionicly bonded amorphous Al2O3–β-Ga2O3 interfaces. Al2O3 is often used as interlayer to grow diamond onto Ga2O3. We find that TBR values across the van der Waals interface may vary by up to 70% depending on the orientation of the β-Ga2O3, while the Al2O3–β-Ga2O3 TBR values remain around 0.9 ± 0.3 m2 KGW−1. We, thus, conclude on the optimal direction of β-Ga2O3 to use for reducing the TBR in these heterostructures.

AB - Integration of β-Ga2O3 with high thermal conductivity materials such as diamond has been considered due to β-Ga2O3's low and anisotropic thermal conductivity, reaching only 27 W m–1 K–1. However, the effect of crystallographic orientation on thermal interface resistance has not been studied extensively, which is relevant for potential device architectures. In this work, we use molecular dynamics simulations to investigate the crystal orientation-dependent thermal boundary resistance (TBR) across van der Waals bonded diamond–β-Ga2O3 and ionicly bonded amorphous Al2O3–β-Ga2O3 interfaces. Al2O3 is often used as interlayer to grow diamond onto Ga2O3. We find that TBR values across the van der Waals interface may vary by up to 70% depending on the orientation of the β-Ga2O3, while the Al2O3–β-Ga2O3 TBR values remain around 0.9 ± 0.3 m2 KGW−1. We, thus, conclude on the optimal direction of β-Ga2O3 to use for reducing the TBR in these heterostructures.

KW - gallium oxide

KW - diamond

KW - thermal conductivity

KW - semicondurtors

KW - ultra-wide band gap materials

U2 - 10.1063/5.0132859

DO - 10.1063/5.0132859

M3 - Article (Academic Journal)

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