InP/PtS2 heterojunctions: Z-scheme photocatalysts with enhanced light absorption for high solar-to-hydrogen conversion efficiency

In this paper, the structure and electronic properties of InP/PtS2 2 heterojunction as well as the photocatalytic and solar hydrogen production efficiency are studied by first principles. Studies have shown that InP/PtS2 2 heterojunction is type II band alignment, typical Z heterostructure, has strong light absorption coefficient in the absorption spectrumand, InP/PtS2 2 heterojunction with an indirect bandgap of 1.97 eV,the band edge positions that meet the energy band prerequisites for water splitting across different pH levels,The band edge positions and light absorption capabilities have been modified through biaxial strain, with tensile strain enhancing the absorption capacity within the visible light spectrum ranging from 450 to 800 nm(nm). The InP/PtS2 2 heterojunction achieves a solar-to-hydrogen conversion efficiency (eta STH) of 32.5%, which is higher than that of most heterojunctions. The InP/PtS2 2 heterojunction is anticipated to emerge as a promising contender for the next generation of photocatalysts.