fig3

Figure 3. Flow process schematics of the HT calculation. (A) Workflow of HT inverse design for the photocatalyst, including step 1 (inverse design) and step 2 (HT DFT calculations); (B) Schematic illustration of photocatalytic water splitting on a 2D polar material. Copyright 2024, American Chemical Society, Reproduced with permission^[120]; (C) Schematic diagram of phonon-assisted optical absorption and computational workflow used to evaluate the PV performance parameters for direct and indirect band gap semiconductors. Copyright 2022, American Chemical Society, Reproduced with permission^[121]. HT: High-throughput; DFT: density functional theory; 2D: two-dimensional; PV: photovoltaic.