LIU Dongjing; WANG Pengbo; HU Zhiliang; LU Jiaqi; XIAO Yu; HUANG Jiaqiang

doi:10.7498/aps.74.20250895

Abstract

In order to ascertain the heat dissipation performance of high-power gallium nitride devices, the thermal transport characteristics of GaN/graphene/diamond heterostructures are investigated at heterogeneous interfaces through molecular dynamics simulations. This study focuses on phonon transport mechanisms and regulatory strategies in the interfacial regions. The key findings are summarized below.Comparative analysis of two contact configurations reveals that the Ga-C structure exhibits an interfacial thermal conductance three times higher than that of the N-C structure, which is attributed to its larger phonon cutoff frequency and enhanced interfacial phonon coupling as evidenced by phonon spectral analysis. The intrinsic heterostructure demonstrates no thermal rectification characteristics without interface engineering. The analysis of hydrogenation effects shows that although hydrogenation generally hinders interfacial heat transfer, the thermal conductance increases paradoxically with the increase of hydrogenation ratio. This counterintuitive phenomenon arises from hydrogen-induced lattice disorder/hybridization scattering causing phonon localization (particularly severe in GaN-side hydrogenation), while generating new phonon coupling channels. The elemental doping investigations show that nitrogen and boron doping leads to an initial increase and subsequent decrease in interfacial thermal conductance, while silicon doping produces monotonic enhancement. Overlap factor analysis indicates that N and B doping first strengthens then weakens interfacial phonon coupling, whereas Si doping significantly improves coupling through synergistic effects of strong interfacial interactions and phonon focusing. Comparative evaluation of two Si doping potential functions shows that the difference in thermal conductance results is negligible. The studies on doping morphology show that although linear doping configurations can cause systematic changes in graphene phonon spectra, their influence on interfacial thermal conductance is minimal.These findings offer critical theoretical insights into thermal management optimization of GaN-based devices and provide fundamental guidance for overcoming thermal dissipation bottlenecks in high-power electronic systems.

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Corresponding author: HUANG Jiaqiang, huangjiaqiang201@163.com

Funds: Project supported by the 2024 Project on Enhancement of Basic Research Ability for Young and Middle-aged Teachers in Guangxi Universities, China (Grant No. 2024KY0203), the Nanning Scientific Research and Technology Development Plan Major Science and Technology Project, China (Grant No. 20241026), the Guangxi Key Research and Development Program, China (Grant No. Gui Ke AB25069315), the Guilin University of Electronic Technology’s Graduate Education Innovation Program, China (Grant No. 2024YCXS016), and the 2023 Guangxi Zhuang Autonomous Region Project for Research and Practice on New Engineering Disciplines, China (Grant No. XGK202309).

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方向	氮化镓	石墨烯	金刚石
x	3.21629	2.46000	3.56679
y	5.57078	4.26084	3.56679
z	5.23966	—	3.56679

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原子1	原子2	$\varepsilon $/eV	$ \sigma$/Å
C	C	0.00361	3.671
C	Ga	0.00905	3.668
C	N	0.00369	3.346

DownLoad: CSV

异质结构	一侧界面热导 /(GW·K^–1·m^–2)	另一侧界面热导 /(GW·K^–1·m^–2)	热整流比
Sn/h-BN^[32]	1.43×10^–2	1.39×10^–2	2.86%
Gra/h-BN^[31]	2.35×10^–1	2.51×10^–1	6.74%
Gra/SiC^[22]	3.77×10^–3	3.69×10^–3	2.21%
Gra/ZnO^[14]	8.75×10^–2	8.76×10^–2	0.15%

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Vol. 74, Issue 21 - 2025-11-05

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