Two-Dimensional SiH/g-C₃N₄ van der Waals Type-II Heterojunction Photocatalyst: A New Effective and Promising Photocatalytic Material

The two-dimensional layered heterostructure have been demonstrated as an effective method for achieving efficient photocatalytic hydrogen production. In this work, we propose, for the first time, the creation of van der Waals heterostructures from monolayers of SiH and g-C3N4 using first-principle calculations. We also systematically investigated additional properties for the first time, such as the electronic structure and optical behavior of van der Waals heterostructures composed of SiH and g-C3N4 monolayers. The results of this study show that the SiH/g-C3N4 heterostructure is categorized as a type-II heterostructure, which has a bandgap of 2.268 eV. Furthermore, the SiH/g-C3N4 heterostructure interface was observed to efficiently separate and transfer photogenerated charges, resulting in an enhanced photocatalytic redox performance. Moreover, the calculation of HOMO (Highest occupied molecular orbital) and LUMO (Least unoccupied molecular orbital) and charge density difference can further confirm that the SiH/g-C3N4 heterojunction is a type-II heterojunction, which has excellent photocatalytic hydrogen production and water decomposition performance. In addition, the SiH/g-C3N4 heterostructure exhibited excellent HER (Hydrogen evolution reaction) efficiency. This is essential for the process of photocatalytic water splitting. In SiH/g-C3N4 heterojunctions, the redox potential required for water splitting is spanned by the band edge potential. Calculating the absorption spectra, it was discovered that the SiH/g-C3N4 heterostructure possesses outstanding optical properties within the visible-light range, implying its high efficiency in photocatalytic hydrogen production. This research provides a broader research direction for the investigation of novel efficient photocatalysts and offers effective theoretical guidance for future efficient photocatalysts.