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

Searching for highly efficient environmental-friendly and noble-metal free photocatalysts is an important topic in 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 in Materials Project (MP) Database. The high-throughput screening method is employed and six criteria are selected as the indicators. The screening reduces the list of candidates from 83989 down to 22 structures that show promise as photocatalysts. The electronic and optical properties are then determined by the 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 efficient way of searching for advanced photocatalysts for water splitting.