Superconductivity and topological aspects of two-dimensional transition-metal monohalides

Abstract Two-dimensional (2D) superconducting states have attracted much recent interest, especially when they coexist with nontrivial band topology which affords a promising approach towards Majorana fermions. Using first-principles calculations, we predict van der Waals monolayered transition-metal monohalides MX ( M = Zr, Mo; X = F, Cl) as a class of 2D superconductors with remarkable transition temperature (5.9–12.4 K). Anisotropic Migdal-Eliashberg theory reveals that ZrCl have a single superconducting gap ∆ ~ 2.14 meV, while MoCl is a two-gap superconductor with ∆ ~ 1.96 and 1.37 meV. The Z 2 band topology of 2D MX is further demonstrated that MoF and MoCl are candidates for realizing topological superconductivity. Moreover, the Dirac phonons of ZrCl and MoCl contribute w-shape phononic edge states, which are potential for an edge-enhanced electron-phonon coupling. These findings demonstrate that 2D MX offers an attractive platform for exploring the interplay between superconductivity, nontrivial electronic and phononic topology.