Novel high-mobility candidates from the Materials Cloud 2D database

Over the past two decades, 2D materials have attracted tremendous interest thanks to their novel science and promise of possible nanotechnology applications.

Here, we focus on phonon-limited charge transport in gated 2D semiconductors to identify high mobility candidates. We improve and extend a previous study [1] exploring the expanded version of our curated portfolio of 2D structures (https://www.materialscloud.org/discover/2dstructures/). This gives us 1205 novel easily exfoliable candidates, from which we select 42 semiconductors. We combine density-functional perturbation theory - accounting for dimensionality (2D boundary conditions) and electrostatic doping - with Boltzmann transport beyond the relaxation-time approximation. Special attention is dedicated to the role of dimensionality and doping in driving electron-phonon interactions. We discuss the most interesting candidates, and the entire discovery workflow powered by the AiiDA materials informatics infrastructure.

[1] T. Sohier et al., 2D Mater. 8, 1015025 (2021).

*SNSF, NCCR MARVEL