Si/Ge interfacial thermal conductance enhancement through Sn nanoparticle embedding

Abstract

The improvement of interfacial thermal conductance (ITC) is a crucial aspect of the thermal management of nanodevices. In this paper, the effect of embedding Sn nanoparticles at the Si/Ge interface on ITC was investigated using non-equilibrium molecular dynamics (NEMD) simulations. It was found that although Sn has a higher atomic weight than both silicon and germanium, the ITC can be enhanced by 1.95 times when the nanoparticles reach a suitable number and diameter. The phonon transmission functions and density of states clearly indicate that an increased ITC can be attributed to the enhanced inelastic phonon scattering facilitated by Sn nanoparticles. This enhancement opens up novel channels for interfacial phonon transport. However, when the number of nanoparticles surpasses a suitable value, elastic phonons begin to dominate heat transport, leading to a subsequent decrease in the ITC. Sensitivity analysis further underscores that the ITC exhibits greater responsiveness to changes in diameter. In addition, it is also shown that with increasing temperature, a higher frequency phonon excitation occurs, increasing phonon inelastic scattering and interface transmission. These findings offer a novel strategy for enhancing ITC and deepening our comprehension of both elastic and inelastic phonon processes in interfacial phonon transport.