Photocatalytic properties of two-dimensional CdO/ZrS2 heterojunctions:A first-principles study

Two-dimensional van der Waals heterojunctions are crucial for photocatalytic water splitting due to their unique properties. This study utilizes first-principles density functional theory to construct and analyze the CdO/ZrS2 heterojunction. The results indicate that the heterojunction with an indirect band gap is structurally stable and exhibits excellent optical absorption, particularly in the ultraviolet and visible regions. Charge redistribution at the heterojunction interface enhances carrier separation, facilitating efficient photocatalytic reactions. Furthermore, applying strain modifies the bandgap, enhancing photocatalytic efficiency. Thus, the CdO/ZrS2 heterojunction emerges as a promising candidate for high-efficiency photocatalysis.