Computational Modeling of Photocatalytic Cells
The Chapter reviews recent advances in computational modeling of photocatalytic solar cells based on semiconductor materials functionalized with earth-abundant transition metal complexes. The studies are focused on fundamental aspects and mechanisms that affect the overall efficiency of photoconversion, as determined by solar light absorption, charge transport in nanoporous materials and redox properties of molecular adsorbates. The emerging computational approaches include methods for modeling current–voltage characteristics of complete solar cell assemblies, conductance of sintered semiconductor thin-films, first principle calculations of redox potentials and photoabsorption spectra of molecular adsorbates, and inverse molecular design of photocatalytic solar cell components. When combined with structural and mechanistic characterization based on electrochemistry and high-resolution spectroscopy, these computational methods are shown to be valuable tools for the design and characterization of new photocatalytic materials. Therefore, we anticipate these methods will continue to provide fundamental insights essential for the development of solar cells and materials for the sustainable production of chemical fuels from renewable resources.