Owing to its extraordinary physical properties and potential for next generation nanoelectronics, the in-plane graphene/hexagonal boron nitride (Gr/h-BN) heterostructure has been fabricated recently and gained a lot of attention. The defects located at the interface such as vacancies, topological defects are inevitable during the growth process. However, the effects of the defects on the interfacial thermal conductance between the Gr/h-BN interface have not well understood. In this work, the effects of defects on the interfacial thermal conductance across the Gr/h-BN interface have been systematically investigated by using nonequilibrium molecular dynamic simulations. The different types of single-vacancy and Stone–Wales defects were considered. The simulation results showed that the interfacial thermal conductance would decrease linearly with the increase of single-vacancy concentrations and it decreased with the existence of Stone–Wales defects, then reached a platform as concentration increased, the value of which was close to the interfacial thermal conductance of Gr/h-BN with the line defect formed by Stone–Wales defects. The analyses on the phonon vibration power spectra and the stress analysis indicated that the degradation in the in-plane modes accounted for the decrease caused by single-vacancy, while the stress concentration distribution and the ripple appeared near the interface dominated the degradation caused by Stone–Wales defects. Additionally, the effects of system dimensions and temperature on the interfacial thermal conductance were investigated.

中文翻译：

---

缺陷对穿过石墨烯/六方氮化硼界面的热输运的影响

由于其非凡的物理性能和对下一代纳米电子技术的潜力，最近已制造出面内石墨烯/六方氮化硼（Gr / h -BN）异质结构，并引起了广泛关注。在生长过程中不可避免地存在界面处的缺陷，例如空位，拓扑缺陷。然而，对于Gr / h- BN界面之间的界面热导的缺陷的影响还没有被很好地理解。在这项工作中，缺陷对跨Gr / h的界面热导的影响-BN界面已通过使用非平衡分子动力学模拟进行了系统地研究。考虑了不同类型的单一空缺和Stone-Wales缺陷。仿真结果表明，随着单空位浓度的增加，界面热导率呈线性下降；随着Stone-Wales缺陷的存在，界面热导率逐渐下降；随着浓度的增加，界面热导率达到一个平台，其值接近界面热导率。的Gr的电导/ ħ-BN，线缺陷由Stone-Wales缺陷形成。对声子振动功率谱和应力分析的分析表明，面内模态的退化是由单空位引起的减少的原因，而界面附近出现的应力集中分布和波纹主导了由石材引起的退化。 –威尔士缺陷。另外，研究了系统尺寸和温度对界面热导的影响。