In this work, using non-equilibrium molecular dynamics simulation, we implement a series of simulation under positive and negative temperature gradient in order to investigate the thermal rectification in the graphene-C₃B junction (G-C₃B). The dependence of thermal rectification on temperature difference between the hot and the cold baths is obtained. The important quantity that we present here, is the in-planes and out-of-plane phonon modes contribution in the thermal rectification. We see that the y mode has high and positive thermal rectification while that the x and z modes have small and negative thermal rectifications. Thermal rectification for y mode increases sharply beyond $\Delta T>30\text{K}$ to ~150% but for x and z modes decrease slowly by increasing $\Delta T$. Our results show that y mode has major role in the thermal rectification. Moreover, the underlying mechanisms that leads to the thermal rectification and also Kapitza resistance at the interface are studied via the phonon density of states (DOS).

在这项工作中，使用非平衡分子动力学模拟，我们在正负温度梯度下实施了一系列模拟，以研究石墨烯-C ₃ B结（GC ₃ B）中的热精馏。获得了热精馏对热浴和冷浴之间的温差的依赖性。我们在这里提出的重要数量是平面内和平面外声子模式对热整流的贡献。我们看到y模式具有较高的正整流性，而x和z模式具有较小的负整流性。y模式的热整流急剧增加，超过了$\Delta Ť>30\text{ķ}$到〜150％，但是对于x和z模式，通过增加$\Delta Ť$。我们的结果表明，y模式在热整流中起主要作用。此外，通过声子态密度（DOS）研究了导致界面热整流以及Kapitza电阻的潜在机理。