Predictive design of two-dimensional electrides with tunable magnetic, topological, and superconducting properties

Two-dimensional materials are of interest for their exotic properties, for example, superconductivity, and highly tunability. Focusing on phonon-mediating superconductivity, one would propose to promote critical temperature by substituting heavy elements by lighter ones, in order to increase Debye temperature. Following recent experimental progress in transition-metal nitrides and theoretically revealing W₂N₃ as a candidate for high-temperature superconductivity, we investigate the possibility of two-dimensional superconductivity through surface engineering on MoN₂. Using density functional theory calculation, we found multigap superconductivity at temperature up to 36K within anisotropic Eliashberg equation in passivated electride-like surfaces. We also demonstrate their possibility to sustain topological superconductivity with strong spin-orbital coupling.