Data-driven discovery of functional 2D materials utilizing a computational database for electronic structures*

Utilizing high-throughput first-principles computations based on density functional theory (DFT), we construct a comprehensive materials database including electronic structures of ~880 single-layer 2D compounds identified by data-mining the ICSD database. These 2D compounds are classified by their plane groups based on 2D symmetry operations. High-symmetry k-points in the first Brillouin zones are assigned for each plane group and full band structures of these 2D materials are evaluated using PBE and HSE06 hybrid functional. The electronic structure information provides a fertile ground for the future discovery of 2D compounds for solar energy conversion, electronics, and optoelectronics. As a benchmark of the power of this database for 2D materials discovery and design, we present the discovery of novel photocatalysts with optimal band energies and small exciton binding energies.