Abstract
The electronic structure and optical properties of MoS2/SnO2 hetero-bilayer have been systematically investigated with hybrid functional calculations. The band dispersion character of monolayer MoS2 at the VBM and that of monolayer SnO2 at CBM are well preserved in the MoS2/SnO2 hetero-bilayer, and thus the effective separation of electrons and holes is expected. Besides, the band gap narrowing in the MoS2/SnO2 hetero-bilayer can accordingly enhance the effective utilization of the solar spectrum, especially in the visible light region. Additionally, the MoS2/SnO2 hetero-bilayer that is active for both the photo-oxidation and photo-reduction of water possesses superior photocatalytic activity than that of monolayer MoS2 and SnO2.
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