ABSTRACT The thermal boundary resistances (TBRs) of twin boundaries occurring at three different atomic layers (Te1, Bi, and Te2) of bismuth telluride (Bi2Te3) are investigated in use of the non-equilibrium molecular dynamics (NEMD) simulation method. The simulation results show that among all, the Te1-twin boundaries bring about a lowest interfacial energy corresponding to a most stable system, which explains why this type of twin boundaries is mostly often observed in the laboratory; the Te2-twin boundaries on the other hand possess a largest interfacial energy, resulting in a least stable system. The order in magnitude of the TBRs associated with these three types of twin boundaries is Te2-twin > Bi-twin > Te1-twin. Moreover, the TBR associated with a pair of twin boundaries separated by a distance of 4 unit cell (UC) is found to be about twice as large as that of a single twin boundary of the same type. It implies that the mutual coupling, which causes an increase in TBRs, may be ignored and the effect of twin boundaries may be counted individually as long as the separation distance is larger than 4 UC.

中文翻译：

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碲化铋双晶界热边界电阻的研究

摘要 使用非平衡分子动力学 (NEMD) 模拟方法研究了碲化铋 (Bi2Te3) 的三个不同原子层 (Te1、Bi 和 Te2) 处双晶界的热边界电阻 (TBR)。模拟结果表明，其中Te1-孪晶边界带来最低的界面能，对应于最稳定的系统，这解释了为什么在实验室中经常观察到这种类型的孪晶边界；另一方面，Te2-孪晶边界具有最大的界面能，导致系统最不稳定。与这三种孪晶边界相关的 TBR 的数量级顺序是 Te2-twin > Bi-twin > Te1-twin。而且，发现与相隔 4 个晶胞 (UC) 距离的一对孪晶边界相关的 TBR 大约是相同类型的单个孪晶边界的两倍。这意味着可以忽略导致 TBR 增加的相互耦合，只要分隔距离大于 4 UC，就可以单独计算孪晶边界的影响。