Excitonic Effects in Absorption Spectra of Carbon Dioxide Reduction Photocatalysts

We study the quasiparticle bandstructure and excitonic properties of 52 selected materials. These materials were recently shortlisted for their potential as a photocatalyst in CO₂ reduction, through rigorous first-principles computation-based screening strategy. Many body perturbation theory within GW approximation has been used to explore the electronic structure of these materials. We use state-of-the-art Bethe-Salpeter formalism to inspect the excitonic effects. A high-throughput computational workflow using the “atomate” package has been used to perform the GW-BSE calculations and analyze the results. We validate our results with 10 previously studied materials found in literature and report the results for 42 promising unexplored materials. Furthermore, our study investigates the suitability of these materials in applications such as CO₂ photo-reduction, efficient solar cells, etc. by examining their absorption spectra and excitonic properties.