Atomically thin (two-dimensional, 2D) semiconductors have shown great potential as the fundamental building blocks for next-generation electronics. However, all 2D that been experimentally made so far room-temperature electron mobility lower than of bulk silicon, which is not understood. Here, by using first-principles calculations and reformulating transport equations to isolate quantify contr...

We have investigated the effect of F12 geminals on basis set convergence harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for energetics [N. Mehta J. M. L. Martin, \textit{J. Chem. Theor. Comput.} \textbf{18}, 5978--5991 (2022)] one sees an acceleration by zeta steps, such that even cc-pVDZ-F...