10.1021/acs.jpcc.8b07692.s001 Yingcai Fan Yingcai Fan Xikui Ma Xikui Ma Xiaobiao Liu Xiaobiao Liu Junru Wang Junru Wang Haoqiang Ai Haoqiang Ai Mingwen Zhao Mingwen Zhao Theoretical Design of an InSe/GaTe vdW Heterobilayer: A Potential Visible-Light Photocatalyst for Water Splitting American Chemical Society 2018 HBL InSe type-II band alignment van der Waals Potential Visible-Light Photocatalyst photocatalytic redox reactions power conversion efficiency OH water splitting 2018-11-20 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Theoretical_Design_of_an_InSe_GaTe_vdW_Heterobilayer_A_Potential_Visible-Light_Photocatalyst_for_Water_Splitting/7393280 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<sup>+</sup> and OH<sup>–</sup> 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.