Optimization of interfacial mixing for thermal transport along Si/Ge heterostructures: A molecular dynamics study

RK Kelayeh and A Rajabpour and E Taheran and Y Bahari, APPLIED SURFACE SCIENCE, 626, 157236 (2023).

DOI: 10.1016/j.apsusc.2023.157236

Interfaces can play critical roles in the dissipation of heat, generated during the electronic nanodevices operation. Therefore, engineering of the interfacial thermal resistance is a key factor in the thermal management design of nanoelectronics. In this research, the engineering of the interfacial thermal resistance of silicon/germanium heterostructure is explored, by varying the content of silicon or germanium atoms at the interphase (mixing region). For this goal, we conducted systematic non-equilibrium molecular dynamics simulations. For a specific interphase length, it is noticeably predicted that the interfacial thermal resistance versus the percentage of germanium atoms shows an optimal minimum value. By substituting germanium atoms with silicon atoms, but with preserving their atomic mass, it is interestingly shown that the interfacial thermal resistance increases significantly, although the optimal value for the interfacial thermal resistance is still observable. By altering the length of the interphase region and the samples' temperature (300 and 600 K), the optimal interfacial thermal conductance in terms of the percentage of germanium atoms in the mixing region was also detectable. The findings of this work can be useful in the thermal management engineering of nanodevices, especially in nanoelectronics.

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