Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and <i>GW</i> Approaches

Tungsten trioxide (WO3)-derived nanostructures have emerged recently as feasible semiconductors for photocatalytic purposes due to their visible-light harvesting that overcomes the drawbacks presented by TiO2-derived nanoparticles (NPs). However, applications are still limited lack of fundamental knowledge at nanoscale poor understanding physical processes affect photoactivity. To fill this gap, we report here a detailed computational study using combined density functional theory (DFT)-GW scheme investigate electronic structure realistic WO3 NPs containing up 1680 atoms. Different phases and morphologies considered provide reliable structure–property relationships. Upon proper benchmark our DFT-GW methodology, use highly accurate approach establish relevant rules design photoactive pointing out most stable appropriate size regime which efficiency is enhanced.