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We use hybrid density functional calculations to find that the monolayer silicane (SiH) and the anatase TiO 2 (101) composite ( i.e.  the SiH/TiO 2  heterojunction) is a promising TiO 2 -based photocatalyst under visible light. The band gap of the SiH/TiO 2 (101) heterojunction is 2.082 eV, which is an ideal material for the visible-light photoexcitation of electron-hole pairs. Furthermore, the SiH/TiO 2 (101) heterojunction has a favorable type-II band alignment and thus the photoexcited electron can be injected to the conduction band of anatase TiO 2  from that of silicane. Finally, the proper interface charge distribution facilitates the carrier separation in the SiH/TiO 2 (101) interface region. The electron injection and carrier separation can prevent the recombination of electron-hole pairs. Our calculation results suggest that such electronic structure of SiH/TiO 2 (101) heterojunction has significant advantages over these of doped TiO 2  systems for visible-light photocatalysis.

SiH/TiO2 and GeH/TiO2 Heterojunctions: Promising TiO2-based Photocatalysts under Visible Light