High-efficiency photocatalyst based on a MoSiGeN4/SiC heterojunction

The construction of an environmentally friendly and efficient photocatalyst for water splitting and hydrogen evolution can effectively alleviate the pressure of current energy consumption and environmental pollution. Herein, by using first-principles calculations, the MoSiGeN₄/SiC heterojunction was studied as a potential photocatalyst. According to different stacking methods, 12 kinds of configurations of such heterojunction with high symmetry were constructed, among which four kinds show excellent stability and hence were further studied. The results show that such heterojunction is Z-scheme heterojunction, which not only has good light absorption efficiency, but also shows excellent performance of photocatalytic water splitting for hydrogen evolution. In addition, one of the stable configurations shows better photocatalytic hydrogen evolution performance than precious metal catalyst Pt, and the Gibbs free energy is only −0.039 eV. It is expected to prepare a hydrogen evolution catalyst with excellent performance. Further, the possible mechanism responsible for the excellent properties of MoSiGeN₄/SiC heterojunction in photocatalysis has been revealed. Our research further enriches the theoretical research genealogy of MA₂X₄ family materials and guides the direction for further rational design of photocatalysts. Graphical abstract: Schematic diagrams of all studied configurations, catalytic mechanism and HER performance characterization.[Figure not available: see fulltext.].