Emergence of superconductivity by intercalation of alkali metals and alkaline earth metals in Janus transition-metal dichalcogenide heterostructures.

Abstract

Superconductivity in two-dimensional materials has attracted considerable attention. A new material belonging to the family of Janus transition metal dichalcogenides with out-of-plane structural asymmetry has been recently found to show interesting physical and chemical properties. Using density functional theory and density functional perturbation theory, within the generalized gradient approximation with van der Waals correction, we performed a detailed investigation of the electronic structure, phonon dispersion, Eliashberg spectral function, and electron-phonon coupling of Janus MSSe bilayers (M = Mo or W) and the Janus MoSSe/WSSe heterostructure intercalated with alkali metals (Li, Na, and K) or alkaline earth metals (Mg, Ca, and Sr). We found that the Janus MoSSe bilayer, Janus WSSe bilayer, and Janus MoSSe/WSSe heterostructure transform from a direct band gap semiconductor to a metal or semimetal due to charge transfer from intercalated atoms to the Se and S planes. We showed that all compounds are dynamically stable conventional superconductors. In addition, the Janus heterostructure MoSSe/WSSe intercalated with K exhibits the highest electron-phonon coupling of about 2.12 and the highest superconducting transition temperature of about 14.77 K. Our results indicate the potential application of the Janus materials we investigated in superconductivity.