Ab initio based calculations of the thermal conductivity at the micron scale

Abstract

Heat transport in bulk semiconductors is well understood, and during the last few years, it has been shown that it can be computed accurately from ab initio calculations. However, describing heat transport in micro- and nanodevices used in applications remains challenging. In this paper, we propose a method, based on the propagation of wave packets, for solving the phonon Boltzmann transport equation parametrized with ab initio calculations. It allows computing the thermal conductivity of micro- and nano-sized systems, without adjustable parameters, and for any materials. The accuracy and applicability of the method are demonstrated by computing the cross plane thermal conductivity of cubic and hexagonal silicon thin films as a function of their thickness.