Theoretical study on the photocatalytic water splitting performance of Z-type WSTe/g-GeC heterostructure

Constructing efficient photo-driven catalysts to achieve total water decomposition helps relieve the ongoing energy dilemma. Density functional theory is utilized to analyze structural stability, electronic states and optical properties of the WSTe/g-GeC stacked junction. Calculation outcomes demonstrate that the WSTe/g-GeC stacked bilayer maintains favorable thermal stability and possesses staggered band arrangement. The charge quantity transferred between two monolayers at the interface is 0.03 |e|, forming a Z-scheme charge transfer pathway. Strikingly, the vertical composite possesses enhanced light absorbance versus individual monolayers, and its solar-to-hydrogen efficiency (η STH ) is 26.78%, which improves solar energy utilization. This research supplies theoretical basis for fabricating WSTe/g-GeC photocatalysts.