Interlayer-decoupled BiOX (X=Cl, Br, and I) sheets for photocatalytic water splitting: a computational study

In this work, we comprehensively study the electronic and photocatalytic properties of single-layer and multilayer bismuth oxyhalides BiOX (X=Cl, Br, and I) sheets by means of extensive density functional theory, which have been successfully synthesized in the previous experimental studies. Our computational simulations show that single-layer BiOX sheets possess indirect band gap, suitable band edge alignments, and pronounced optical properties, suggesting that they can be utilized as photocatalysts for splitting H2O into H-2 and O-2 from theoretical aspects. In the case of multilayer BiOX sheets, some primary physical properties determined the photocatalytic performance are rather robust, almost independent of the layer number. According to these calculated results, we are optimistic that BiOX sheets, especially for single-layer BiOI, have great chances to be used for photocatalytic water splitting.

Automated summary

The study found that single-layer BiOX sheets can be used as photocatalysts for splitting H2O into H-2 and O-2 due to their suitable band gap and optical properties. The photocatalytic performance of multilayer BiOX sheets is determined by robust primary physical properties, almost independent of the layer number.