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为研究高功率氮化镓器件散热性能，构建氮化镓/石墨烯/金刚石异质结构，采用分子动力学方法调控异质界面热输运特性，并从声子输运角度揭示异质界面传热机理与调控机制。研究发现Ga-C接触方式的界面热导是N-C结构的3倍，且氮化镓/石墨烯/金刚石异质结构不具有热整流特性。N和B掺杂下界面热导先增大后减小，但Si掺杂下界面热导单调增大。两种Si掺杂势函数对应的界面热导差异不大，但双势函数下的石墨烯结构更稳定。线性掺杂和圆形掺杂两种掺杂形貌对界面热导影响不大，但线性掺杂下石墨烯声子谱变化更具规律性。氢化会严重阻碍界面传热，但三种氢化结构下的界面热导均随氢化率增加而增大。研究结果可为氮化镓器件热管理提供理论支持，同时对突破大功率电子器件散热瓶颈具有指导价值。To study the heat dissipation performance of high-power gallium nitride devices, the thermal transport characteristics of GaN/graphene/diamond heterostructures were investigated at heterogeneous interfaces through molecular dynamics simulations. The research focuses on phonon transport mechanisms and regulatory strategies at interfacial regions. The key findings are summarized as follows:
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, 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. Hydrogenation effects analysis demonstrates that while hydrogenation generally impedes interfacial heat transfer, thermal conductance paradoxically increases with hydrogenation ratio. This counterintuitive phenomenon arises from hydrogen-induced lattice disorder/hybridization scattering causing phonon localization (particularly severe in GaN-side hydrogenation), while simultaneously creating new phonon coupling channels. Through elemental doping investigations, nitrogen and boron doping induce initial increases followed by reductions in interfacial thermal conductance, while silicon doping produces monotonic enhancement. Overlap factor analysis indicates that N and B doping first strengthen then weaken interfacial phonon coupling, whereas Si doping significantly improves coupling through synergistic effects of strong interfacial interactions and phonon focusing. Comparative evaluations of two Si doping potential functions show negligible differences in thermal conductance outcomes. Doping morphology studies reveal minimal impact on interfacial thermal conductance, though linear doping configurations induce systematic variations in graphene phonon spectra.
These findings provide critical theoretical insights for thermal management optimization of GaN-based devices and offer fundamental guidance for overcoming thermal dissipation bottlenecks in high-power electronic systems.-
Keywords:
- Heterostructure /
- Molecular dynamics /
- Interfacial thermal conductivity /
- Hydrogenation /
- Regulation mechanism
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