Structural and Electronic Effects at the Interface between Transition Metal Dichalcogenide Monolayers (MoS₂, WSe₂, and Their Lateral Heterojunctions) and Liquid Water.

ABSTRACT: Transition metal dichalcogenides (TMDCs) can be used as optical energy conversion materials to catalyze the water splitting reaction. A good catalytical performance requires: (i) well-matched semiconductor bandgaps and water redox potential for fluent energy transfer; and (ii) optimal orientation of the water molecules at the interface for kinetically fast chemical reactions. Interactions at the solid-liquid interface can have an important impact on these two factors; most theoretical studies have employed semiconductor-in-vacuum models. In this work, we explored the interface formed by liquid water and different types of TMDCs monolayers (MoS₂, WSe₂, and their lateral heterojunctions), using a combined molecular dynamics (MD) and density functional theory (DFT) appro

SUBMITTER: Cao Z 

PROVIDER: S-EPMC9569863 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature