We apply the non-equilibrium molecular dynamics approach (NEMD) to study thermal rectification in a hybrid graphene-carbon nitride system ([Formula: see text]) under a series of positive and negative temperature gradients. In this study, the effects of temperature difference, between two baths (ΔT), and sample size on thermal rectification are investigated. Our simulation results indicate positive correlation between thermal rectification and temperature difference for ΔT > 60 K, and high thermal rectification values, up to around 50% for ΔT = 100 K. Furthermore, this behavior remains practically consistent among different sample lengths. The underlying mechanism leading to a preferable direction for phonons is calculated using phonon density of states (DOS) on both sides of the [Formula: see text] interface, and the contributions of in-plane and out-of-plane phonon modes in total thermal rectification are also explored.

中文翻译：

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混合石墨烯-C3N 中的声子热整流：分子动力学模拟

我们应用非平衡分子动力学方法 (NEMD) 来研究在一系列正负温度梯度下混合石墨烯 - 氮化碳系统（[公式：见正文]）中的热整流。在本研究中，研究了两个浴槽之间的温差 (ΔT) 和样品尺寸对热整流的影响。我们的模拟结果表明，当 ΔT > 60 K 时，热整流和温差之间呈正相关，并且热整流值很高，ΔT = 100 K 时高达 50% 左右。此外，这种行为在不同样品长度之间实际上保持一致。使用 [公式：见正文] 界面两侧的声子态密度 (DOS) 计算导致声子优选方向的潜在机制，