Understanding the origin of superconducting dome in electron-doped MoS2 monolayer

We investigate the superconducting properties of molybdenum disulfide (MoS2) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several dynamically stable phases across the doping-dependent phase diagram. We observe a doping-induced increase in the superconducting transition temperature Tc, followed by a reduction in Tc due to the formation of charge density waves (CDWs), polaronic distortions, and structural transition from the H to the 1T′ phase. Our work reconciles various experimental observations of CDWs in MoS2 with its doping-dependent superconducting dome structure, which occurs due to the 1 × 1 H to 2 × 2 CDW phase transition.