Combined statistical physics models and DFT theory to study the adsorption process of paprika dye On TiO2 for dye sensitized solar cells

摘要： This study reported the combination of advanced statistical physics modeling and density functional theory (DFT) investigation for the interpretation of the adsorption of Paprika dye on TiO2 surface for dye sensitized solar cells. By using a statistical physics modeling method, an adequate monolayer model with four energies was successfully used to interpret the adsorption process at a macroscopic level. The DFT simulation has been used to study the interaction of the Paprika dye on TiO2 surface to understand some of the atomistic details that are crucial to the dye/semiconductor interaction. We pay particular attention to the adsorption modes, geometries and energies between the paprika dye and TiO2. The DFT simulation determined different binding modes which participated in the adsorption of Paprika dye on TiO2 surface: monodentate coordination via hydrogen atom bond, monodentate coordination via oxygen atom bond and bidentate coordination via two oxygen atoms bond. In particular, calculations showed that the interaction between the paprika dye and TiO2 is strengthened with the bidentate coordination mode via the two hydroxyl and ether functionalities groups involved in the adsorption process.