We show the effect of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For the bulk layered Nb2CCl2, the calculated superconducting transition temperature (Tc) is in very good agreement with the recently measured value of 6 K. We show that Tc is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate a feasible gate-induced enhancement of Tc up to 40 K for both bulk-layered and monolayer Nb2CCl2 crystals. For the S-functionalized cases our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer form is potentially superconducting, with a Tc around 30 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes.
@article{arxiv.2208.13678,
title = {Superconductivity in functionalized niobium-carbide MXenes},
author = {Cem Sevik and Jonas Bekaert and Milorad V. Milosevic},
journal= {arXiv preprint arXiv:2208.13678},
year = {2023}
}