Semiconductor moiré materials for photocatalytic overall water splitting

Moiré superlattices formed by 2D van der Waals (vdW) layered structures show promising potential for diverse applications due to their rich properties. In this work, we explore the use of the twist angle as a knob to tune the photocatalytic performance of 2D materials. As a proof of concept, we study the effect of twist angle on photocatalytic water splitting in moiré materials based on transition metal dichalcogenides (TMDs). Using twisted MoS₂ as a model system, we demonstrate that varying the twist angle leads to efficient charge-carrier separation and transfer, enhanced visible-light absorption, and favorable overpotentials for both hydrogen and oxygen evolution reactions. These findings offer valuable insights into optimizing semiconductor moiré materials for efficient nano-catalysis and solar energy applications.