Hydrogenation-induced superconductivity in monolayer

Abstract

Here, we construct a new two-dimensional hydrogenated transition metal dichalcogenide material, the Janus WSH monolayer, which is created by replacing the top-layer S atoms in the 2H-WS2 monolayer with H atoms. Then we use first-principles calculations to investigate its electronic structure, phonon dispersion, and superconductivity. The results show that hydrogenation breaks the reflection symmetry, which helps orbital hybridization and to flatten the electronic bands. Thus, it leads to a high electronic density of states near the Fermi level. Additionally, the electron-phonon coupling is enhanced by the softening of phonon modes from the in-plane vibrations of W. The strong interactions between electrons and phonons result in phonon-mediated superconductivity in Janus WSH monolayer. The calculated critical temperature (T c ) is approximately 23.1 K at atmospheric pressure. This T c is about twice higher than that of existing WS2-based materials.