Ferroelectric polarization and interface engineering coupling of Z-scheme ZnIn₂S₄/-In₂Se₃ heterostructure for efficient photocatalytic water splitting

It is of great significance to design an efficient heterostructure for photocatalytic hydrogen production to solve the energy shortage and environmental crisis. In this letter, we investigate the structure, electron of interface, optical, charge transfer, and photocatalytic mechanism of three different ZnIn2S4/alpha-In2Se3 heterostructures by hybrid density functional calculation. It is interesting that the presence of an external electric field not only can change the bandgap but also can modulate the band alignment type. Among them, heterostructure A belongs to type II heterostructure, and heterostructure B and C belong to a Z-scheme heterostructure. Especially in heterostructure C, the electrons deposited on CBM of a ZnIn2S4 monolayer will play an important role in the hydrogen production process. Meanwhile, the small bandgap of ZnIn2S4/alpha-In2Se3 Z-scheme heterostructures enables it to obtain a wide light absorption range. Therefore, this study contributes to the design of a novel and potential Z-scheme heterostructure photocatalyst with broad application prospects in both electronic and optoelectronic fields.