Predicting Stable Phase Monolayer Mo₂C (MXene), a Superconductor with Chemically-Tunable Critical Temperature

Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we perform first-principles calculations to evaluate the possible superconductivity in a 2D monolayer Mo$_2$C. Three candidate structures (monolayer alpha-Mo$_2$C, 1T MXene-Mo$_2$C, and 2H MXene-Mo$_2$C) are considered and the most stable form is found to be the 2H MXene-Mo$_2$C. Electronic structure calculations indicate that both unpassivated and passivated 2H forms exhibit metallic properties. We obtain the phonon frequencies and electron-phonon couplings using density-functional perturbation theory, and based on the BCS theory and McMillan equation, estimate the critical temperatures to be in the ~0-13 K range, depending on the species of the surface termination (O, H and OH). The most interesting termination group is H, which can increase the electron-phonon coupling and bring the critical temperature to 13 K. This shows a rather high critical temperature, tunable by surface termination, making this 2D carbide an interesting test bed for low-dimensional superconductivity.