Two-dimensional bismuth oxychloride (BiOCl) is a promising
semiconductor
material in energy production and environmental remediation because
of its high surface areas and exposed uncoordinated atoms. However,
its development is hindered by the large band gap (∼3.40 eV).
In this work, using density functional theory, we have demonstrated
that ∑5 (120) and ∑5 (310) grain boundaries (GBs) barely
change the electronic structure of pristine BiOCl, while ∑13
(320) GB significantly reduces the transition energy barrier of electron
and broadens the optical absorption range to near-infrared (NIR).
More importantly, the employed structures are stable and their electronic
structures can be well maintained at room temperature, according to
the molecular dynamic (MD) simulations. Our results suggest that tuning
the types of GBs can significantly improve the ability of optical
absorption of the BiOCl photocatalyst and provide an alternative way
for designing excellent semiconductor photocatalysts.