Abstract
Density functional theory (DFT) in periodic DMol3 program was employed to investigate the sensitization mechanism of tris(8-hydroxyquinoline-5-carboxylic acid)iron (Ⅲ) on TiO2 anatase (101) surface. This sensitizer possesses a very small HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap and this allows for easy electron excitation from the HOMO to the LUMO. As the nanocrystalline TiO2 adsorbs the sensitizer, the energy of the HOMO level, the LUMO and Fermi level increase. These changes lead to an enhancement of the open-circuit photovoltage (VOC) in dye-sensitized TiO2 solar cells. In addition, we theoretically determined the sensitization mechanism of tris(8-hydroxyquinoline-5-carboxylic acid)iron (Ⅲ) dyes that are attached by carboxylic acid anchor groups to TiO2 anatase (101) surface.
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