Electronic and optical properties of janus MoSSe and ZnO vdWs heterostructures. (April 2020)

• Record Type: Journal Article
• Authors: Cui, Zhen; Bai, Kaifei; Ding, Yingchun; Wang, Xia; Li, Enling; Zheng, Jiangshan; Wang, Shaoqiang
• Is Part Of: Superlattices and microstructures. Volume 140(2020)
• Publication Date: 2020-04
• Subjects: van der waals heterostructures -- Janus MoSSe -- ZnO -- Optical absorption -- Type-II band alignment; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2020.106445
• Languages: English
• ISSNs: 0749-6036

Abstract

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. Graphical abstract: Image 1 Highlights: The MoSSe/ZnO vdWs heterostructure is a semiconductor with indirect bandgap, which possesses type-II band alignment. The charge redistributions on the interface of MoSSe and ZnO layer led a large potential of 6.65 eV. The biaxial strain can regulate the band gaps of MoSSe/ZnO vdWs heterostructures. The MoSSe/ZnO vdWs heterostructures appear several strong peaks in the visible light region, resulting to efficient use of the solar energy.