Ab initio investigation on structural stability and phonon-mediated superconductivity in 2D-hydrogenated M2X (M= Mo, V, Zr; X=C, N) MXene monolayer
This first-principles study reveals that partial hydrogenation stabilizes most 2D M2X MXene monolayers and induces strong electron-phonon coupling leading to superconductivity in Mo-based systems, while identifying Zr2CH4 as a unique dynamically stable candidate hosting Dirac-like electronic states.