Theoretical Prediction of Superconducting 2D Hydrogenated Janus V2CSH and Nb2CSH MXenes

Abstract

Two dimensional hydrogenated Janus MXenes represent a new frontier in superconducting materials, where asymmetric surface terminations enable tunable electronic and vibrational properties. In this work, we present the first comparative study of hydrogen or sulfur terminated V2CSH and Nb2CSH monolayers using density functional theory and density functional perturbation theory. Both compounds are structurally and thermally stable, exhibiting isotropic in plane elasticity and nonmagnetic multiband metallic states dominated by transition metal d orbitals. The asymmetric S or H terminations generate nonequivalent surface potentials and intrinsic out of plane dipoles. Electron phonon coupling constants of 0.39 (V2CSH) and 0.53 (Nb2CSH) yield superconducting transition temperatures of 2.36 K and 5.27 K, respectively, within the Allen Dynes framework. Low energy lattice vibrations, primarily involving metal and sulfur atoms, account for 77% of the coupling in both MXenes. These findings establish metal substitution as a design principle for tuning superconductivity in Janus MXenes and highlight Nb2CSH as a promising candidate for low temperature superconducting applications.