%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