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The formation and disassociation of excitons plays a crucial role in anyphotovoltaic or photocatalytic application. However, excitonic effects areseldom considered in materials discovery studies due to the monumentalcomputational cost associated with the examination of these properties. Here,we study the excitonic properties of nearly 50 photocatalysts usingstate-of-the-art Bethe-Salpeter formalism. These $\sim$ 50 materials wererecently recognized as promising photocatalysts for CO$_2$ reduction through adata-driven screening of 68,860 materials. Here, we propose three screeningcriteria based on the optical properties of these materials, taking excitoniceffects into account, to further down select 6 materials. Remarkably we find astrong correlation between the exciton binding energies obtained from theBethe-Salpeter formalism and those obtained from the computationally muchless-expensive Wannier-Mott model for these chemically diverse $\sim$ 50materials. This work presents a new paradigm towards the inclusion of excitoniceffects in future materials discovery for solar-energy harvesting applications.

Excitonic Effects in Absorption Spectra of Carbon Dioxide Reduction Photocatalysts