Data-Driven Systematic Search of Promising Photocatalysts for Water Splitting under Visible Light

Searching for highly efficient, environmentally friendly, and noble metal free photocatalysts is an important topic in the photocatalytic field. The combination of data-driven high-throughput screening and density functional theory (DFT) might be one of the most effective ways. To this end, we have carried out a systematic search of the Materials Project Database. A high-throughput screening method is employed, and six criteria are selected as the indicators. The screening reduces the list of candidates from 83989 to 22 structures that show promise as photocatalysts. The electronic and optical properties are then determined by DFT calculations. Our results indicate that ZnSe, Ga₂Se₃, and Na₂Zn₂O₃ show suitable direct band gaps, efficient optical absorption, and appropriate band edge positions, which are suitable for photocatalytic water splitting in the visible light region. We believe that this work not only proposes novel photocatalysts but also provides an efficient way of searching for advanced photocatalysts for water splitting.