2D MoO_3–<i>x</i>S<i>_x</i>/MoS₂ van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for Photocatalysis

Two-dimensional (2D) van der Waals (vdW) heterostructures currently have attracted much attention in widespread research fields where semiconductor materials are key. With the aim of gaining insights into photocatalytic materials, we use density functional theory (DFT) calculations within HSE06 to analyze evolution optoelectronic properties and high-frequency dielectric constant profiles various 2D MoO3–xSx/MoS2 modified by chemical physical approaches. Although MoO3/MoS2 heterostructure is a type III heterojunction associated with metallic character, found that exchanging terminal oxo atoms MoO3–xSx single layer (SL) sulfur enables shifting its CB position above VB MoS2 SL. This trend gives rise II band gap charge transfer two layers driven continuously S concentration fine-tuning leads versatile proposed provide direct Z-scheme system valuable for water splitting.