Water-splitting photocatalysts are the materials that can photo-catalyze the water-splitting reaction under certain conditions. Therefore, these materials are important for energy-related applications. The band gap and redox potentials of materials must be appropriate to be called as water-splitting photocatalysts. Moreover, the optical absorption of materials also dictates its potential applications, and it has been explored in our work using different theoretical approximations for a potential photocatalyst Bi2WO6.



We have used Density Functional Theory (DFT) and advanced methods like the Bethe-Salpeter equation (BSE) based on many-body perturbation theory to compute the electronic and optical responses accurately. We have verified the theoretical data with the experimental results. In this talk, the results of electronic and optical calculations will be presented. The effect of spin-orbit coupling on the mentioned material’s properties has been proved vital. Moreover, electron-hole interaction was determined to be crucial to explain the experimental optical absorption. These results will help us understand the properties of the studied semiconductor and how we can tune its properties to make it a better visible light-absorbing material.