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中国物理学会期刊

GaN/AlN异质结构界面热输运性质的分子动力学研究

Molecular Dynamics Study of Interfacial Thermal Transport in GaN/AlN Heterostructures

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  • 随着功率密度、工作频率和集成度的提高,电子设备中的热流密度迅速增加,散热问题成为制约氮化镓(GaN)基电子器件发展的瓶颈。界面上材料微观结构和元素组成的变化严重阻碍了电子和声子的输运,因此降低异质结构的界面热阻是提升微纳米器件的热管理性能的重要手段之一。本文采用非平衡分子动力学方法(non-equilibrium molecular dynamics,NEMD),系统研究了GaN/AlN异质结构界面热阻(ITR)在不同温度、尺寸及空位缺陷条件下的变化规律。结果表明,随着温度从300 K提升至700 K,GaN/AlN异质界面的界面热阻随温度升高持续降低。尺寸效应结果显示,随着GaN/AlN异质结构中AlN层数由3层增加至10层,界面热阻在AlN为8层时逐渐趋于稳定。在GaN靠近界面区域引入空位缺陷后,界面热阻呈现非单调变化特征:当空位缺陷率由0增加至5%时,界面热阻略微减小;随着缺陷率进一步增大至25%,界面热阻明显升高,较无缺陷体系增加约11%。此外,当空位缺陷区域逐渐远离界面时,界面热阻随缺陷区域与界面之间距离L的增加而降低,并在L ≥ 5 nm后趋于稳定。通过声子态密度(phonon density of states,PDOS)及重叠因子S的分析,本研究阐明了温度、尺寸及缺陷变化分别对GaN/AlN异质结构界面传热的影响,为GaN基器件界面热输运调控提供了理论依据。

    With the continuous increase in power density, operating frequency, and integration level of electronic devices, the heat flux generated in GaN-based devices rises rapidly, making thermal management a critical challenge that limits device reliability and performance. Interfacial thermal resistance (ITR) plays a key role in determining the overall heat dissipation effciency of heterostructures. In this work, the interfacial thermal transport properties of GaN/AlN heterostructures are systematically investigated using non-equilibrium molecular dynamics (NEMD) simulations. The effects of temperature, structural size, and vacancy defects on the ITR are analyzed in detail. The simulation results show that the ITR decreases monotonically as the temperature increases from 300 K to 700 K, which is mainly attributed to enhanced inelastic phonon scattering and the activation of additional phonon modes at elevated temperatures. The size-dependent analysis indicates that the ITR decreases significantly with increasing AlN layer thickness and gradually converges when the number of AlN layers reaches about eight. This behavior is closely related to the enhanced phonon coupling and improved phonon spectral matching across the interface. Furthermore, the introduction of vacancy defects on the GaN side near the interface leads to a non-monotonic variation in ITR. When the vacancy concentration increases from 0 to 5%, the ITR slightly decreases due to improved phonon transmission channels. However, further increasing the defect concentration up to 25% significantly enhances phonon scattering and lattice disorder, resulting in an approximately 11% increase in ITR. In addition, the influence of defect position is examined by varying the distance between the defect region and the interface. The results show that the ITR gradually decreases as the defect region moves away from the interface and becomes stable when the distance exceeds about 5 nm. By combining phonon density of states (PDOS) analysis with the phonon spectral overlap factor S, the underlying mechanisms governing interfacial phonon transport are clarified. The present work provides theoretical insights into the modulation of interfacial heat transport in GaN-based heterostructures and offers guidance for thermal management and interface engineering in high-power electronic devices.

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