Anharmonic phonon-phonon scattering modeling of three-dimensional atomistic transport: An efficient quantum treatment

Abstract

We propose an efficient method to quantum mechanically treat anharmonic interactions in the atomistic nonequilibrium Green's function simulation of phonon transport. We demonstrate that the so-called lowest-order approximation, implemented through a rescaling technique and analytically continued by means of the Pad\'e approximants, can be used to accurately model third-order anharmonic effects. Although the paper focuses on a specific self-energy, the method is applicable to a very wide class of physical interactions. We apply this approach to the simulation of anharmonic phonon transport in realistic Si and Ge nanowires with uniform or discontinuous cross sections. The effect of increasing the temperature above 300 K is also investigated. In all the considered cases, we are able to obtain a good agreement with the routinely adopted self-consistent Born approximation, at a remarkably lower computational cost. In the more complicated case of high temperatures ($\ensuremath{\gg}300$ K), we find that the first-order Richardson extrapolation applied to the sequence of the Pad\'e approximants $N\ensuremath{-}1/N$ results in a significant acceleration of the convergence.