First-principles study of BX-SiS (X = As, P) van der Waals heterostructures for enhanced photocatalytic performance.

The vertical integration of two-dimensional (2D) materials through weak van der Waals (vdW) interactions is gaining tremendous attention for application in nanotechnology and photovoltaics. Here, we performed first-principles study of the electronic band structure, optical and photocatalytic properties of vertically stacked heterostructures based on boron pnictides BX (X = As, P) and SiS monolayers. Both heterobilayers possess a stable geometry and reveal type I band alignment with a direct band gap, indicating substantial transfer of charge across the junction of the same layer. Interestingly, a redshift is found in the visible light region of the optical absorption spectra of BX-SiS heterobilayers. The comparatively larger hole mobility (14 000 cm V s) of BP-SiS preferably allows hole conduction in the zigzag-direction. More importantly, the excellent band edge values of the standard redox potential and smaller Gibbs free energy for the adsorption of hydrogen (Δ) make them ideal for performing the hydrogen evolution reaction (HER) mechanism under solar irradiation. These findings offer exciting opportunities for developing next-generation devices based on BX-SiS heterobilayers for promising applications in nanoelectronics, optoelectronic devices and photocatalysts for water dissociation into hydrogen to produce renewable clean energy.