Abstract
The structural and optoelectronic properties of a MoS2-based heterostructure with a MoS2 monolayer stacked on a ZnO monolayer (g-ZnO) are calculated by first-principle simulations. MoS2/g-ZnO is a typical type II, indirect-bandgap van der Waals heterostructure. With the coupling interaction in the MoS2/g-ZnO heterostructure, the bandgap reduces with respect to both individual sheets, resulting in broadening of the absorption edges towards visible and near-infrared regions. For application in water splitting, the energy levels of the conduction-band minimum and valence-band maximum of the heterostructure are respectively high enough for water reduction and low enough for water oxidation, making this a promising functional material. For the MoS2 monolayer, the photocatalyst efficiency is limited by the high recombination rate of photogenerated electron–hole pairs. On the contrary, for the MoS2/g-ZnO van der Waals heterostructure, a large built-in electric field is formed at the interface, effectively facilitating separation of photogenerated electron–hole pairs and promoting its photocatalytic efficiency. This indicates that such MoS2/g-ZnO van der Waals heterostructures possess great prospects for application in photocatalytic and photovoltaic devices.
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Yao, H., Yao, Q., Wang, H. et al. Optoelectronic Properties of MoS2/g-ZnO van der Waals Heterostructure Investigated by First-Principles Calculations. J. Electron. Mater. 49, 4557–4562 (2020). https://doi.org/10.1007/s11664-020-07997-z
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DOI: https://doi.org/10.1007/s11664-020-07997-z