Monte Carlo simulation of phonon transport from ab-initio data with Nano-κ

Understanding of heat transport in nanodevices is a challenging issue for several new technologies. It requires specific modelling approaches and dedicated simulation tools. Yet the latter are not numerous, and are often adapted to some “classic” materials or restricted to simple geometries (i.e. thin films, nanowires). Looking to address this deficiency, the present work brings Nano-κ, a Python code to simulate the phonon transport in nano and micro scale devices from ab-initio phonon data. The code has personalizing capabilities that allow to simulate several geometries and materials, offering insights of temperature distribution, heat flux, thermal conductivity, and mode contribution to energy transport. In the present work, a detailed description of the physical model implementation is provided and several simulation test cases are discussed. Nano-κ provides reliable predictions of the thermal conductivity in different materials, and is able to correctly predict the relative effect of size, temperature, and surface roughness on thermal transport properties.