Aggregation-enhanced adsorption and optoelectronic performance of metal- free organic dye on anatase (101) toward water-splitting purpose: A first-principles investigation

摘要

Metal-free organic dye-sensitized water splitting systems have recently been experimentally verified to afford good optoelectronic properties for the water-splitting purpose. In this manuscript, we employ first-principles calculations to understand the aggregation of the metal-free organic dye on TiO2 in a water-splitting photoanode. The calculation suggests that the aggregation stabilizes the adsorption of the water-splitting organic porphyrin molecule on TiO2 and enhances the electronic and optical properties of the water-splitting photoanode. This study facilitates the fundamental understanding of the metal-free organic dye-based water-splitting systems.