A direct Z-scheme CuBiP2Se6/g-C3N4 heterojunction enhances the photocatalytic water splitting for hydrogen production: A DFT study

Abstract

This research validates that two-dimensional CuBiP₂Se₆/g-C₃N₄ ferroelectric van der Waals heterojunction is a promising candidate material for photocatalytic water splitting with suitable band gap (1.78 eV), wider range of light absorption, and stronger redox ability compared to the two monolayer materials. Moreover, the ferroelectric polarization of CuBiP₂Se₆ layer promotes the separation of photogenerated electron-hole pairs, significantly extending the lifetime of charge carriers. and we find that the photolysis of water can occur spontaneously under visible light irradiation through the calculation of the Gibbs free energy. Our research provides theoretical guidance for the future development of efficient, stable, and cost-effective photocatalysts.