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.