Two-dimensional blue phosphorene-BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

Constructing van der Waals (vdW) heterostructures is an exciting method for tuning the electronic and optical properties and the photocatalytic performances of two-dimensional materials. In this work, we investigated the electronic, optical and photocatalytic properties of a blue phosphorene-BAs (BlueP-BAs) vdW heterostructure using first-principles calculations. We found that the most energetically favorable stacking pattern of the BAs-BlueP vdW heterostructure possesses a direct band gap with type-I band alignment. The absorption spectrum of the BAs-BlueP vdW heterostructure showed that the lower energy transitions are dominated by excitons. Furthermore, the photocatalytic performance of the BAs-BlueP vdW heterostructure makes it suitable for water splitting at pH = 0. Our findings demonstrated that the BlueP-BAs heterostructure is a good candidate for optoelectronic and photocatalytic devices. © The Royal Society of Chemistry 2021.