In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and converge the \textit{e}-ph relaxation times (RTs) and electron mobility in polar materials. We apply our approach to GaAs, where using the Boltzmann equation with state-dependent RTs, we compute mobilities in excellent agreement with experiment at 250−500~K. The e-ph RTs and the phonon contributions to intravalley and intervalley e-ph scattering are also analyzed. Our work enables efficient ab initio computations of transport and carrier dynamics in polar materials.
@article{arxiv.1608.03514,
title = {Ab initio Electron Mobility and Polar Phonon Scattering in GaAs},
author = {Jin-Jian Zhou and Marco Bernardi},
journal= {arXiv preprint arXiv:1608.03514},
year = {2016}
}