@article{9012,
  author = {Y. Wang and G. Brocks and S. Er},
  title = {Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting},
  abstract = {Intrinsic direct-gap two-dimensional (2D) materials hold great promise as photocatalysts, advancing the application of photocatalytic water splitting for hydrogen production. However, the time- and resource-efficient exploration and identification of such 2D materials from a vast compositional and structural chemical space present significant challenges within the realm of materials science research. To this end, we perform a data-driven study to find 2D materials with intrinsic direct-gap and desirable photocatalytic properties for overall water splitting. By implementing a three-staged large-scale screening, which incorporates machine-learned data from the V2DB, high-throughput density functional theory (DFT), and hybrid-DFT calculations, we identify 16 direct-gap 2D materials as promising photocatalysts. Subsequently, we conduct a comprehensive assessment of materials properties that are related to the solar water splitting performance, which include electronic and optical properties, solar-to-hydrogen conversion efficiencies, and carrier mobilities. Therefore, this study not only presents 16 2D photocatalysts but also introduces a rigorous data-driven approach for the future discovery of functional 2D materials from currently unexplored chemical spaces.},
  year = {2024},
  journal = {ACS Catalysis},
  volume = {14},
  pages = {1336-1350},
  month = {02/2024},
  url = {https://doi.org/10.26434/chemrxiv-2023-pn3bw},
  doi = {10.1021/acscatal.3c05181},
  language = {eng},
}