Theoretical prediction of layered boron-rich ZnB12O14(OH)10 with higher carrier separation and strong oxidation potential for photocatalysis

The discovery of photocatalysts with high performance for solving environmental and energy issues is increasingly important. In this work, a boron-rich photocatalyst with a layered crystal structure, ZnB12O14(OH)10, is proposed as a promising photocatalyst. Theoretical results demonstrated that the ratio of boron in the borate photocatalyst has a positive correlation with the mh*/me* ratio, indicating efficient carrier separation. Besides, ZnB12O14(OH)10 has a more positive valence band position, suggesting strong oxidation for environmental remediation. This work not only indicates that boron-rich semiconductors are favorable photocatalysts but also offers fresh insight into the design of and search for new photocatalysts with the required electronic and crystal structure. •A poly-borate ZnB12O14(OH)10­­­ with layered crystalline structure was suggested as a promising photocatalyst.•ZnB12O14(OH)10 has a large mh*/me* ratio, benefitting for the separation of photoinduced carriers.•ZnB12O14(OH)10 has a higher oxidation potential capability thermodynamically.