am0c06149_si_001.pdf (2.69 MB)
Janus WSSe Monolayer: An Excellent Photocatalyst for Overall Water Splitting
journal contribution
posted on 2020-06-23, 11:35 authored by Lin Ju, Mei Bie, Xiao Tang, Jing Shang, Liangzhi KouStable photocatalysts
with excellent optical adsorption and low
reaction barrier are the key for the water splitting. Here, we find
that a two-dimensional Janus WSSe monolayer possesses the compelling
photocatalytic properties from density functional theory simulations,
which can be well modulated with strain deformation. Comprehensive
investigations indicate that the Janus material not only exhibits
strong optical absorbance in the visible spectrum, suitable band edge
potentials, high carrier separation, and transfer efficiency but also
has adequate driving forces of photoexcited carrier for water redox
reaction and good resistance against photoinduced corrosion. Janus
WSSe is therefore predicted to be a promising photocatalyst for water
splitting. Moreover, we also find that tensile strains could further
improve the photocatalytic performance for water splitting by effectively
increasing the energy conversion efficiency and reducing the exciton
binding energy. Our results not only predict a photocatalyst, which
can utilize the visible light for overall water splitting, but also
propose an effective path to extend the absorption spectra and raise
the photocatalytic efficiency.