Structures and Phase Transition of a MoS₂ Monolayer

Abstract

As an inorganic cousin of graphene, MoS 2 monolayer has attracted considerable attention. However, a full understanding of its structure and stability is still lacking due to its dependence on experimental synthesis conditions. Using first-principle calculations combined with Boltzmann transport equation, we have extensively studied the geometry, energetics, electronic structure, optical absorption, and carrier mobility of various phases of MoS 2 . We have not only identified the stable phases of a MoS 2 monolayer, but also clarified the specific conditions under which different phases are formed. The possible pathways for transitions among different phases are also discussed.