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中国物理学会期刊

基于机器学习力场的AlN/GaN超晶格热导率应变与结构调控研究

Strain and Structural Modulation of Thermal Conductivity in AlN/GaN Superlattices via Machine Learning Force Fields

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  • 本文针对宽禁带氮化物半导体AlN、GaN及其AlN/GaN超晶格结构,构建出具有DFT精度的机器学习力场,并用于替代耗时的DFT计算,高效精确地模拟了其热输运性质,研究了应变与层数结构对热导率的影响。研究结果表明,所开发的力场在能量、力及声子谱预测上均达到DFT精度,验证了其可靠性。通过对不同双轴应变(±5%)下热导率的模拟,发现压缩应变可显著提升热导率,而拉伸应变则导致热导率下降;其微观机制源于应变对声子群速度、寿命及散射率的调控。尤为重要的是,超晶格热导率远低于其组元材料,主要归因于界面引起的本征散射增强导致声子寿命急剧降低。此外,在总层数固定的AlN/GaN超晶格中,热导率随AlN势垒层增厚而显著提升,据此提出“厚势垒、窄量子阱”的结构设计原则,为高性能氮化物器件的热电协同优化与热管理提供了关键理论依据与设计路径。

    This paper focuses on the wide bandgap nitride semiconductors AlN, GaN, and their AlN/GaN superlattice structures. A machine learning force field with the accuracy of density functional theory is constructed and used to replace the time-consuming first-principles calculations. It efficiently and accurately simulates their thermal transport properties. The influence laws and microscopic mechanisms of strain control and layer structure on thermal conductivity are systematically studied. In the study, a high-quality dataset consisting of 2500 configurations was constructed based on multi-temperature ab initio molecular dynamics simulations. The force field was trained using a neural network architecture, and its reliability was verified through comparisons of root mean square error, phonon spectra, and thermal conductivity. The results showed that the developed force field achieved DFT accuracy in energy, atomic forces, and phonon spectrum predictions, and the computational efficiency was increased by 3-4 orders of magnitude. In terms of the strain effect, through simulations of the thermal conductivity under ±5% biaxial strain, it was found that compressive strain significantly increased the thermal conductivity (AlN increased by 11.3%, GaN increased by 20.5%, and superlattice increased by 15.3%), while tensile strain led to a decrease in thermal conductivity (decreasing by 21.1%, 50%, and 36.7% respectively). Microscopic mechanism analysis indicates that the strain alters the phonon transport behavior by regulating the phonon group velocity, phonon lifetime, and scattering rate: compressive strain enhances the group velocity, prolongs the lifetime, and suppresses scattering; tensile strain, on the contrary, enhances non-harmonicity and intensifies phonon scattering. It is particularly important that the thermal conductivity of the AlN/GaN superlattice is much lower than that of its constituent materials (71.93 W/mK at room temperature, approximately 26% of AlN and 34% of GaN). This is mainly attributed to the enhanced intrinsic scattering caused by the hetero-interface. Further studies have shown that in superlattices with a fixed total number of layers, the thermal conductivity significantly increases with the thickening of the AlN barrier layer. Based on this, the "thick barrier, narrow quantum well" structural design principle is proposed, providing a theoretical basis for regulating the thermal transport properties through superlattice engineering. This study has demonstrated the powerful capabilities of machine learning force fields in the research of thermal transport in complex heterogeneous interface systems, revealing the synergistic regulation mechanism of strain and structure on thermal conductivity, and providing key theoretical guidance and design paths for the thermal management optimization of high-power nitride devices.

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