Mobility of two-dimensional materials from first principles in an accurate and automated framework

Knowing the intrinsic mobility of 2D materials is key to assess their performance in novel electronic devices. First-principles simulations can predict phonon-limited mobilities, but being systemic and accurate is a challenging task. Here, the authors develop fully automated workflows to identify all relevant electron-phonon scattering processes that limit mobility and compute their probability using a recent development in density-functional perturbation theory for gated 2D materials. Then, an exact numerical solution to the Boltzmann transport equation allows to account for the full energy- and momentum-dependency of the scattering processes, leading to the ``turnkey'' calculation of mobilities on demand.