%0 Journal Article %A Fan, Yingcai %A Ma, Xikui %A Liu, Xiaobiao %A Wang, Junru %A Ai, Haoqiang %A Zhao, Mingwen %D 2018 %T Theoretical Design of an InSe/GaTe vdW Heterobilayer: A Potential Visible-Light Photocatalyst for Water Splitting %U https://acs.figshare.com/articles/journal_contribution/Theoretical_Design_of_an_InSe_GaTe_vdW_Heterobilayer_A_Potential_Visible-Light_Photocatalyst_for_Water_Splitting/7393280 %R 10.1021/acs.jpcc.8b07692.s001 %2 https://acs.figshare.com/ndownloader/files/13677506 %K HBL %K InSe %K type-II band alignment %K van der Waals %K Potential Visible-Light Photocatalyst %K photocatalytic redox reactions %K power conversion efficiency %K OH %K water splitting %X Using first-principles calculations, we show that a two-dimensional van der Waals (vdW) InSe/GaTe heterobilayer (HBL) can serve as a potential visible-light-driven photocatalyst for water splitting to produce hydrogen, which notably improves the photocatalytic performance over that of isolated InSe and GaTe monolayers. The type-II band alignment and high carrier mobility of the InSe/GaTe HBL facilitate the spatial separation of photogenerated carriers and thus enhance the photocatalytic efficiency. Meanwhile, the separate absorption of H+ and OH on the surfaces of InSe/GaTe HBL is beneficial to the photocatalytic redox reactions. Moreover, InSe/GaTe HBL can significantly extend the range of light harvesting from visible light to infrared light. The predicted maximum power conversion efficiency achieved is 12.3%. These results indicate the InSe/GaTe HBL is a promising photocatalyst for water splitting. %I ACS Publications