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Issue 19, 2018
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MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study

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Abstract

Previous investigations [H. L. Zhuang and R. G. Hennig, J. Phys. Chem. C, 2013, 117, 20440–20445; J. Kang, S. Tongay, J. Zhou, J. Li and J. Wu, Appl. Phys. Lett., 2013, 102, 012111] demonstrated that molybdenum disulfide (MoS2) is a potential photocatalyst for water splitting. However, the photogenerated electron–hole pairs in MoS2 remain in the same spatial regions, resulting in a high rate of recombination. Using first-principles calculations, we designed a MoS2-based heterostructure by stacking MoS2 on two-dimensional zinc oxide (ZnO) and investigated its structural, electronic, and optical properties. The interaction at the MoS2/ZnO interface was found to be dominated by van der Waals (vdW) forces. The energy levels of both water oxidation and reduction lie within the bandgap of the MoS2/ZnO vdW heterostructure, which guarantee their occurrence for water splitting. Moreover, a type-II band alignment and a large built-in electric field are formed at the MoS2/ZnO interface, which ensure the enhanced separation of the photogenerated electron–hole pairs. In addition, strong optical absorption in the visible region was also found in the MoS2/ZnO vdW heterostructure, indicating that it has potential for application in photovoltaic and photocatalytic devices.

Graphical abstract: MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study

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Publication details

The article was received on 03 Feb 2018, accepted on 23 Apr 2018 and first published on 03 May 2018


Article type: Paper
DOI: 10.1039/C8CP00808F
Citation: Phys. Chem. Chem. Phys., 2018,20, 13394-13399
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    MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study

    S. Wang, C. Ren, H. Tian, J. Yu and M. Sun, Phys. Chem. Chem. Phys., 2018, 20, 13394
    DOI: 10.1039/C8CP00808F

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