First-principles carrier transport using the Boltzmann Transport Equation in EPW

Understanding transport and carrier mobilities in semiconductors is crucial in electronics, optoelectronics, and energy applications. To predict mobilities in theoretical (not yet made) materials would be a remarkable achievement. Fully predictive first-principles calculations of mobilities have only been made possible recently with the advance of ab-initio tools to compute electron-phonon interactions with high accuracy. Here, we present a comprehensive framework to study electron and hole transport in metals and insulators within the full self-consistent linearized Boltzmann transport equation and its approximations. The theory is implemented into the free and open-source code EPW [1,2]. We study four representative semiconductors: Si, GaAs, GaN and bulk MoS$_2$ and discuss challenges associated with ultra dense sampling and polar electron-phonon interactions. \newline [1] S. Ponc\'e \textit{et al.}, Comput. Phys. Commun. \textbf{209}, 116 (2016) \newline [2] http://epw.org.uk