Photocatalytic Properties of ZnO:Al/MAPbI₃/Fe₂O₃ Heterostructure: First-Principles Calculations

We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide ((Formula presented.)) as a potential photocatalyst. When excited with visible light, this heterostructure is demonstrated to achieve a high hydrogen production yield via a z-scheme photocatalysis mechanism. The (Formula presented.) : (Formula presented.) heterojunction plays the role of an electron donor, favoring the hydrogen evolution reaction (HER), and the (Formula presented.) compound acts as a shield against ions, preventing the surface degradation of (Formula presented.) during the reaction, hence improving the charge transfer in the electrolyte. Moreover, our findings indicate that the (Formula presented.) heterostructure effectively enhances electrons/holes separation and reduces their recombination, which drastically improves the photocatalytic activity. Based on our calculations, our heterostructure yields a high hydrogen production rate, estimated to be (Formula presented.) and (Formula presented.), respectively, for a neutral pH and an acidic pH of 5. These theoretical yield values are very promising and provide interesting inputs for the development of stable halide perovskites known for their superlative photocatalytic properties.