High-throughput screening of 2D materials identifies p-type monolayer WS$_2$ as potential ultra-high mobility semiconductor (2504.16208v1)

Abstract: 2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit. However, these materials exhibit comparatively lower charge carrier mobility and higher contact resistance than 3D semiconductors, making it challenging to realize high-performance devices at scale. In this work, we search for high-mobility 2D materials by combining a high-throughput screening strategy with state-of-the-art calculations based on the ab initio Boltzmann transport equation. Our analysis singles out a known transition metal dichalcogenide, monolayer WS$_2$, as the most promising 2D semiconductor, with the potential to reach ultra-high room-temperature hole mobilities in excess of 1300 cm$^2$/Vs should Ohmic contacts and low defect densities be achieved. Our work also highlights the importance of performing full-blown ab initio transport calculations to achieve predictive accuracy, including spin-orbital couplings, quasiparticle corrections, dipole and quadrupole long-range electron-phonon interactions, as well as scattering by point defects and extended defects.