This work explores high-mobility 2D materials using high-throughput screening and ab initio Boltzmann transport equation calculations. Monolayer WS₂ is identified as a promising 2D semiconductor with potential for ultra-high room-temperature hole mobilities exceeding 1300 cm²/Vs, contingent on achieving Ohmic contacts and low defect densities. The study highlights the importance of comprehensive ab initio calculations, including spin-orbital couplings and various electron-phonon interactions, for accurate mobility predictions.

Viet-Anh Ha, Feliciano Giustino