Electronic and optical properties of janus MoSSe and ZnO vdWs heterostructures

Abstract The structural stability, band structures, and optical absorption behaviors of MoSSe/ZnO vdWs heterostructures have been investigated by employing density functional theory based on first-principles calculations. The observed MoSSe/ZnO vdWs heterostructure is semiconductor with indirect bandgap, and it possesses type-II band alignment, which will promote the segregation of photogenerated carriers. In particular, the charge redistributions on the interface of MoSSe and ZnO layer led a large potential drop across MoSSe/ZnO vdWs heterostructure of 6.65 eV. Bader charge demonstrates that the MoSSe acts as a acceptor, while the ZnO acts as a donor. Moreover, the tensile and compressive strain can regulate the band gaps of MoSSe/ZnO vdWs heterostructures, and made it change from semiconductor to metal. While the band gaps of MoSSe/ZnO vdWs heterostructures can tunable from 0.31 eV to 0.91 eV under the vertical electric field. More importantly, the MoSSe/ZnO vdWs heterostructures appear several strong peaks in the visible light region, resulting to efficient use of the solar energy. These attractive properties demonstrate that the MoSSe/ZnO vdWs heterostructures are useful for attaining high-efficiency photocatalyst.