EFFECTS OF STRAIN ON INTERFACIAL THERMAL BOUNDARY RESISTANCE AT Si/Ge INTERFACE: STUDY OF NONEQUILIBRIUM MOLECULAR DYNAMICS

XL Zhang and QW Wang, HEAT TRANSFER RESEARCH, 49, 45-52 (2018).

DOI: 10.1615/HeatTransRes.2017016101

In this paper, the effects of strain on the thermal properties of a Si/Ge heterostructure are investigated by using the nonequilibrium molecular dynamics (NEMD) method. The NEMD simulations are performed using the Tersoff potential and Velocity Verlet integration algorithm. The analysis is performed under the condition with different period thicknesses (5, 10, and 20 UC) and different temperatures (300, 500, and 700 K). The results show that the interfacial thermal boundary resistance (TBR) of the Si/Ge heterostructure increases with increasing the tensile strain and decreases with a decreasing compressive strain. Particularly, the effects of strains on TBR are greater for larger period thickness. Moreover, the phonon density of states (PDOS) at the interface is calculated under different strains to explain the validity of our NEMD simulation results.

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