Strategies for tuning phonon transport in multilayered structures using a mismatch-based particle model

Abstract

The performance of many micro- and nanoscale devices depends on the ability to control interfacial thermal transport, which is predominantly mediated by phonons in semiconductor systems. The phonon transmissivity at an interface is therefore a quantity of interest. In this work, an empirical model, termed the thermal mismatch model, is developed to predict transmissivity at ideal interfaces between semiconductor materials, producing an excellent agreement with molecular dynamics simulations of wave packets. To investigate propagation through multilayered structures, this thermal mismatch model is then incorporated into a simulation scheme that represents wave packets as particles, showing a good agreement with a similar scheme that used molecular dynamics simulations as input [P. K. Schelling and S. R. Phillpot, J. Appl. Phys. 93, 5377 (2003)]. With these techniques validated for both single interfaces and superlattices, they are further used to identify ways to tune the transmissivity of multilayered structures. It is shown that by introducing intermediate layers of certain atomic masses, the total transmissivity can either be systematically enhanced or reduced compared to that of a single interface. Thus, this model can serve as a computationally inexpensive means of developing strategies to control phonon transmissivity in applications that may benefit from either enhancement (e.g., microelectronics) or reduction (e.g., thermoelectrics) in thermal transport.