An Investigation into the Thermal Boundary Resistance Associated with the Twin Boundary in Bismuth Telluride

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.