To evaluate visible-light absorption, the Kohn-Sham band gap is calculated and empirically adjusted to PBE0 values, as discussed in the following section. Ideally, computational determination of the optical band gap should rely on methods that account for the excited states, especially for organic materials where excitonic effects are important. However, some hybrid functionals, such as PBE0, can be reasonably accurate for some systems when calculating the optical band gap; and an empirical adjustment of PBE to PBE0 values employed here is justified by its cost-effectiveness. Hybrid functionals are particularly accurate in predicting optical band gaps when no charge transfer excitation is involved. Charge separation descriptor The exciton generated by light absorption can then undergo the process of charge separation (independent charge carriers, i.e. electron and hole), which prevents electron-hole recombination and subsequent carrier loss for a higher conversion efficiency in photocatalysis. Charge separation can be calculated as the weighted average of the spatial overlap (Λ) between virtual and occupied Kohn-Sham orbitals in the lowest excited singlet state, which can be obtained from time-dependent DFT (TDDFT) calculations. Aiming for cost-effectiveness, here we adopt a previously reported strategy that allows for using ground-state unrestricted Kohn-Sham (UKS) DFT calculations (PBE based and PBE0 adjusted, see Figure ) for charged doublets, i.e. -1 for electron injection and +1 for hole injection. In this case, the charge separation descriptor can be estimated similarly, but now considering the averaged spatial overlap between the highest occupied (HOMO(α)) and lowest unoccupied (LUMO(β)) molecular orbitals of the electron and the hole injection, respectively. When the photo-generated charges are spatially separated, this could favor long lifetimes and low recombination rates. Here we also refer to the overlap as the "charge recombination descriptor" to intuitively point out lower overlaps as optimal values for lower charge recombination and more separated charges.