Interfacial thermal transport of graphene/β-Ga<sub>2</sub>O<sub>3</sub> heterojunctions: a molecular dynamics study with a self-consistent interatomic potential

Shi-lin, Dong; Yang, Bowen; Xin, Qian; Lan, Xin; Wang, Xinyu; Xin, Gongming

doi:10.1039/d1cp05749a

Cited by 7 publications

(2 citation statements)

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“…Kang et al found that in the GRA-C 3 B vdW heterostructures, the conductance can be turned on or off according to the stacking order, which is the primary theoretical support for the design of switching devices based on GRA-C 3 B heterostructures [26]. Heat transfer and heat dissipation are the most severe and widespread matters to occur in micro and nanodevices [27], and the interfacial thermal transport between adjacent materials plays a vital role in the heat transfer process of devices [28]. In recent years, the thermal transport properties of some 2D heterostructures have been investigated, such as GRA-C 3 N [29], GRA-MoSe 2 [30], MoS 2 -MoSe 2 [31], GRA-h-BN [32], phosphorene-GRA [33] and so on.…”

Section: Introductionmentioning

confidence: 98%

Thermal transport of graphene-C₃B superlattices and van der Waals heterostructures: a molecular dynamics study

Zhang,

Dong,

Wang

et al. 2023

Nanotechnology

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Two-dimensional (2D) materials have attracted more and more attention due to their excellent properties. In this work, we systematically explore the heat transport properties of Graphene-C3B (GRA-C3B) superlattices and van der Waals (vdW) heterostructures using molecular dynamics method. The effects of interface types and heat flow directions on the in-plane interfacial thermal resistance (ITRip) are analyzed. Obvious thermal rectification is detected in the more energy stable interface, GRA zigzag-C3B zigzag (ZZ) interface, which also has the minimum value of ITRip. The dependence of the superlattices thermal conductivity (k) of the ZZ interface on the period length (lp ) is investigated. The results show that when the lp is 3.5 nm, the k reaches a minimum value of 35.52 W m−1 K−1, indicating a transition stage from coherent phonon transport to incoherent phonon transport. Afterwards, the effects of system size, temperature, coupling strength and vacancy defect on the out-of-plane interfacial thermal resistance (ITRop) are evaluated. With the increase of temperature, coupling strength and vacancy defect, ITRop are found to reduce effectively due to the enhanced Umklapp phonon scattering and increased probability of energy transfer. Phonon density of states and phonon participation ratio is evaluated to reveal phonon behavior during heat transport. This work is expected to provide essential guidance for the thermal management of nanoelectronics based on 2D monolayer GRA and C3B.

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Section: Introductionmentioning

confidence: 98%

Thermal transport of graphene-C₃B superlattices and van der Waals heterostructures: a molecular dynamics study

Zhang,

Dong,

Wang

et al. 2023

Nanotechnology

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“…25 It is particularly challenging to obtain an empirical potential that can accurately describe Ga 2 O 3 and diamond at the same time, such as the β-Ga 2 O 3 /diamond heterostructure. Although Xin et al have explored the interfacial heat transfer of graphene/β-Ga 2 O 3 based on its self-consistent interatomic potential, 26 whether it can be accurately applied to the interfacial heat transfer of β-Ga 2 O 3 /diamond remains to be verified. 27 Recent research efforts have been taken in the thermal transport investigation based on machine learning (ML).…”

Section: Introductionmentioning

confidence: 99%

Insight into Interfacial Heat Transfer of β-Ga₂O₃/Diamond Heterostructures via the Machine Learning Potential

Sun,

Zhang,

et al. 2024

ACS Appl. Mater. Interfaces

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β-Ga 2 O 3 is an ultrawide-band gap semiconductor with excellent potential for high-power and ultraviolet optoelectronic device applications. Low thermal conductivity is one of the major obstacles to enable the full performance of β-Ga 2 O 3 -based devices. A promising solution for this problem is to integrate β-Ga 2 O 3 with a diamond heat sink. However, the thermal properties of the β-Ga 2 O 3 /diamond heterostructures after the interfacial bonding have not been studied extensively, which are influenced by the crystal orientations and interfacial atoms for the β-Ga 2 O 3 and diamond interfaces. In this work, molecular dynamics simulations based on machine learning potential have been adopted to investigate the crystal-orientation-dependent and interfacial-atomdependent thermal boundary resistance (TBR) of the β-Ga 2 O 3 / diamond heterostructure after interfacial bonding. The differences in TBR at different interfaces are explained in detail through the explorations of thermal conductivity value, thermal conductivity spectra, vibration density of states, and interfacial structures. Based on the above explorations, a further understanding of the influence of different crystal orientations and interfacial atoms on the β-Ga 2 O 3 /diamond heterostructure was achieved. Finally, insightful optimization strategies have been proposed in the study, which could pave the way for better thermal design and management of β-Ga 2 O 3 /diamond heterostructures according to guidance in the selection of the crystal orientations and interfacial atoms of the β-Ga 2 O 3 and diamond interfaces. KEYWORDS: β-Ga 2 O 3 /diamond heterostructure, interfacial heat transfer, molecular dynamics, machine learning potential, thermal boundary resistance

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Advancements in Ga2O3-based heterojunction ultraviolet photodetectors: Types, fabrication techniques, and integrated materials for enhancing photoelectric conversion efficiency

Zhu,

Wu,

Pan

et al. 2025

Journal of Alloys and Compounds

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Interfacial thermal transport of graphene/β-Ga₂O₃ heterojunctions: a molecular dynamics study with a self-consistent interatomic potential

Abstract: The graphene/β-Ga2O3 heterojunction is widely used in high-power and high-frequency devices, of which the thermal management is vital to the device operation and life. Here we apply molecular dynamics simulation...

Cited by 7 publications

References 73 publications

Thermal transport of graphene-C₃B superlattices and van der Waals heterostructures: a molecular dynamics study

Thermal transport of graphene-C₃B superlattices and van der Waals heterostructures: a molecular dynamics study

Insight into Interfacial Heat Transfer of β-Ga₂O₃/Diamond Heterostructures via the Machine Learning Potential

Advancements in Ga2O3-based heterojunction ultraviolet photodetectors: Types, fabrication techniques, and integrated materials for enhancing photoelectric conversion efficiency

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Interfacial thermal transport of graphene/β-Ga2O3 heterojunctions: a molecular dynamics study with a self-consistent interatomic potential

Abstract: The graphene/β-Ga2O3 heterojunction is widely used in high-power and high-frequency devices, of which the thermal management is vital to the device operation and life. Here we apply molecular dynamics simulation...

Cited by 7 publications

References 73 publications

Thermal transport of graphene-C3B superlattices and van der Waals heterostructures: a molecular dynamics study

Thermal transport of graphene-C3B superlattices and van der Waals heterostructures: a molecular dynamics study

Insight into Interfacial Heat Transfer of β-Ga2O3/Diamond Heterostructures via the Machine Learning Potential

Advancements in Ga2O3-based heterojunction ultraviolet photodetectors: Types, fabrication techniques, and integrated materials for enhancing photoelectric conversion efficiency

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Interfacial thermal transport of graphene/β-Ga₂O₃ heterojunctions: a molecular dynamics study with a self-consistent interatomic potential

Thermal transport of graphene-C₃B superlattices and van der Waals heterostructures: a molecular dynamics study

Thermal transport of graphene-C₃B superlattices and van der Waals heterostructures: a molecular dynamics study

Insight into Interfacial Heat Transfer of β-Ga₂O₃/Diamond Heterostructures via the Machine Learning Potential