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首页> 外文期刊>Nanoscale and microscale thermophysical engineering >An Investigation into the Thermal Boundary Resistance Associated with the Twin Boundary in Bismuth Telluride
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An Investigation into the Thermal Boundary Resistance Associated with the Twin Boundary in Bismuth Telluride

机译：碲化铋双边界与双边界相关的研究

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摘要

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.
机译：在使用非平衡分子动力学（NEMD）模拟方法中，研究了在铋碲化铋（Bi2Te3）的三种不同原子层（TE1，BI和TE2）的TWIN边界的热界电阻（TBR）。仿真结果表明，TE1-TO-TO1-TO-TO-TO-TWIN边界会带来与最稳定的系统相对应的最低界面能，这解释了为什么在实验室中主要观察到这种类型的双界限;另一方面的TE2-TO2-TO2-TO2-TWIN边界具有最大的界面能量，从而产生最小的系统。与这三种类型的双界相关的TBR的幅度的顺序是TE2-TO-TE1-TE1-TE1-TE1-Te。此外，与由4个单元电池（UC）分开的一对双界相关的TBR被发现是大约与相同类型的单个双边界的两倍大。它意味着可以忽略导致TBR增加的互联耦合，并且只要分离距离大于4 UC，就可以单独计算双界的效果。

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