Two-dimensional (2D) van der Waals heterostructures have drawn intense interest due to their numerous outstanding properties and are considered as promising candidates for future generations of nanodevices. Thermal behaviors of these heterostructures are of great significance to the functional performance of the devices. In this work, molecular dynamics simulations are performed to investigate the thermal stability of phosphorene and interface thermal transport in a phosphorene/hBN bilayer heterostructure. The thermally stable temperature of phosphorene increases 40 K in the bilayer heterostructure compared to that of independent phosphorene. Interfacial thermal resistance R between phosphorene and hBN is characterized by using a transient heating technique and the obtained R values, based on the lumped heat-capacity model and the energy decay curve, respectively, are in agreement at temperatures from 50 K to 350 K. The predicted R is about 8.6 × 10⁻⁸ Km²W⁻¹ at room temperature and R decreases monotonically with both system temperature and interface coupling strength, which is attributed to several factors, including increased phonon populations, enhanced inelastic scattering, and strengthened phonon couplings between layers as well as between in-plane/out-of-plane modes in hBN. Phonon spectra analysis elucidates that the heat transport channels across phosphorene/hBN interface are mainly provided by the couplings between phonons in phosphorene and low-frequency phonons in hBN, which is the active frequency of the out-of-plane phonons in hBN.

二维（2D）范德华异质结构因其众多出色的性能而引起了人们的浓厚兴趣，并被认为是下一代纳米器件的有希望的候选者。这些异质结构的热行为对器件的功能性能具有重要意义。在这项工作中，进行分子动力学模拟以研究磷光体的热稳定性和磷光体/ hBN双层异质结构中的界面热传输。与独立磷光体相比，磷光体的热稳定温度在双层异质结构中增加了40K。a和hBN之间的界面热阻R通过瞬态加热技术进行表征，得到的R在50 K至350 K的温度下，分别基于集总热容量模型和能量衰减曲线的数值一致。在室温和R下，预测的R约为8.6×10 ^-8 Km ² W ^-1随系统温度和界面耦合强度的增加而单调降低，这归因于几个因素，包括声子数量增加，非弹性散射增强以及hBN中层之间以及面内/面外模式之间的声子耦合增强。声子光谱分析表明，跨磷光体/ hBN界面的传热通道主要由磷光体中的声子与hBN中的低频声子之间的耦合提供，这是hBN中面外声子的有效频率。