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为解决氮化镓芯片散热问题，采用非平衡分子动力学法，研究工作温度、界面尺寸、缺陷率及缺陷类型对氮化镓/石墨烯/金刚石异质界面热导的影响，通过计算声子态密度和声子参与率，分析界面热传导机理。研究发现，在100 K-500 K范围内，温度升高使界面热导增大2.1倍，重叠因子随温度增加而增加，界面间声子耦合程度增强，界面热导相应增大。当氮化镓层数从10层增加到26层时，界面热导降低75%，分析认为是界面声子耦合程度下降导致。另外，添加5层石墨烯会导致界面热导降低74%，分析认为是声子局域化程度加重造成；当缺陷率从0增大到10%时，金刚石碳原子缺陷使界面热导提高40%，缺陷散射增加低频声子数量，改善界面热传导；但镓、氮和石墨烯碳原子缺陷会加重声子局域化程度，均导致界面热导降低。研究结果有助于提升氮化镓芯片散热性能，同时对高可靠性氮化镓器件设计具有指导意义。Gallium Nitride chips are widely used in high-frequency and high-power devices. However, Thermal management is a critical challenge for gallium nitride devices.To improve thermal dissipation of gallium nitride devices, the Nonequilibrium Molecular Dynamics method was employed to investigate the effects of operating temperature, interface size, defect density and defect types on the interfacial thermal conductance of gallium nitride/graphene/diamond heterostructure. Furthermore, the phonon state density and phonon participation ratio under various conditions were calculated to analyze the interface thermal conduction mechanism. The results indicate that interfacial thermal conductance increases with rising temperatures, highlighting the inherent self-regulating heat dissipation capabilities of heterogeneous. The interfacial thermal conductance of monolayer graphene structures increases by 2.1 times as the temperature increases from 100 K to 500 K. This is attributed to the overlap factor increases with temperature, which enhanced the phonon coupling between interfaces, leading to an increase in interfacial thermal conductance. Additionally, The study discovered that both increasing the number of layers of gallium nitride and graphene leads to reduction in interfacial thermal conductance.When the number of gallium nitride layers increases from 10 to 26, the interfacial thermal conductance decreases by 75%. The diminishing overlap factor with the increase in layer number is attributed to the decreased match of phonon vibrations between interfaces, resulting in lower thermal transfer efficiency. Similarly, when the number of graphene layers increases from 1 to 5, the interfacial thermal conductance decreases by 74%. The increase in graphene layers leads to reduction in low-frequency phonons, consequently lowering the interfacial thermal conductance. Moreover, multilayer graphene intensifies phonon localization, exacerbating the reduction in interfacial thermal conductance. The introduction of four types of vacancy defects is found to influence interfacial thermal conductance. Diamond carbon atom defects lead to increase in interfacial thermal conductance, whereas defects in gallium, nitrogen, and graphene carbon atoms result in decrease. As the defect concentration increases from 0 to 10%, Diamond carbon atom defects increased the interfacial thermal conductance by 40% due to defect scattering, which increased the number of low-frequency phonon modes and expanding the channels for interfacial heat transfer, thus ameliorating interfacial thermal conductance. Defects in graphene intensify the degree of graphene phonon localization, consequently leading to reduction in interfacial thermal conductance. Gallium and nitrogen defects both intensify the phonon localization of gallium nitride, impeding phonon transport channels. Moreover, gallium defects induce more severe phonon localization compared to nitrogen, consequently leading to lower interfacial thermal conductance. This research provides references for the manufacturing of highly reliable gallium nitride devices and the widespread use of gallium nitride heterostructures.
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Keywords:
- interface thermal conductance /
- temperature effect /
- size effect /
- vacancy defect
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