Photocatalytic Properties of [Formula: see text] 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: see text]) 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: see text]: [Formula: see text] heterojunction plays the role of an electron donor, favoring the hydrogen evolution reaction (HER), and the [Formula: see text] compound acts as a shield against ions, preventing the surface degradation of [Formula: see text] during the reaction, hence improving the charge transfer in the electrolyte. Moreover, our findings indicate that the [Formula: see text] 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: see text] and [Formula: see text] , 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.