Electronic and optical properties of janus MoSSe and ZnO vdWs heterostructures

• Published in: Superlattices and microstructures Vol. 140; p. 106445
• Main Authors: Cui, Zhen, Bai, Kaifei, Ding, Yingchun, Wang, Xia, Li, Enling, Zheng, Jiangshan, Wang, Shaoqiang
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.04.2020
• Subjects: Janus MoSSe; Optical absorption; Type-II band alignment; van der waals heterostructures; ZnO; Janus MoSSe; ZnO; van der waals heterostructures; Type-II band alignment; Optical absorption
• ISSN: 0749-6036; 1096-3677
• DOI: 10.1016/j.spmi.2020.106445

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. [Display omitted] •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.