Atomic-scale description of 2D Janus MoSO and MoSeO formation: oxidation patterns and band-gap engineering.

ABSTRACT: Transition metal dichalcogenides (TMDs) have attracted attention due to their broad-ranging physical properties. Their semiconducting characteristics make them attractive for nanotechnology applications. In particular, molybdenum disulfide (MoS₂) and molybdenum diselenide (MoSe₂) possess direct band gaps of 1.62 and 1.45 eV, respectively. Both monolayers are prone to oxidation in oxygen-rich environments. In this sense, we have studied the oxidation process in these 2D systems using first-principles calculations based on density functional theory. The stability of several oxidized structures under different growth conditions was analyzed via a formation-energy study, where the Janus oxidized phases are stable in oxygen-rich environments. The oxidation process i

SUBMITTER: Dominguez Godinez JO 

PROVIDER: S-EPMC11404306 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature