Theoretical study on the hydrogen evolution performance of two-dimensional Z-scheme AlN/ReS2 heterojunction photocatalysts

AlN and ReS 2 monolayers are the foundation for constructing the unique 2D vdW heterojunction . Based on density functional theory , the photocatalytic performance of AlN/ReS 2 heterojunction was systematically studied using first-principles calculation methods. According to the calculation findings, the AlN/ReS 2 heterojunction possesses a band gap of 1.79 eV, and the staggered band structure efficiently divides the holes and electrons produced by photo-generated light. The Z-scheme charge transfer mechanism is achieved via the AlN/ReS 2 heterojunction , allowing the recombination of electron-hole pairs within the heterojunction. In the AlN layer for reduction processes, this mechanism leaves highly reducing photo-generated electrons, whereas in the ReS 2 layer for oxidation reactions, it leaves highly oxidizing photo-generated holes. The AlN/ReS 2 heterojunction's band edge location also spans the pH = 1 to 7 water oxidation-reduction potential. The AlN/ReS 2 heterojunction exhibits good light absorption capabilities and charge carrier mobility . As a result, for applications involving water splitting, the AlN/ReS 2 heterojunction is a promising photocatalyst . • The existence of AlN/ReS 2 vdW heterojunction has been predicted theoretically. • The Z-scheme AlN/ReS 2 heterojunction can separate photogenerated carriers. • The AlN/ReS 2 vdW heterostructure enables photocatalytic water splitting.