Dye-sensitized solar cells (DSSCs) convert solar energy to electricity employing dye molecules attached to a semiconductor surface. This research investigates how linker groups anchoring Fe(bpy-L)2(CN)2, (bpy = 2,2'-bipyridine, L = linker), onto the TiO2 semiconductor surface, influence the interfacial electron transfer (IET) rates in the dye/semiconductor assemblies. Linkers investigated include acetylacetonate, carboxylic acid, catechol, hydroxamate, and phosphonic acid. We employ time-dependent density functional theory (TD-DFT) to obtain absorption spectra of Fe(bpy-L)2(CN)2 with each linker, and quantum dynamics simulations to investigate the IET rates between the dyes and the (101) TiO2 anatase surface. For all attachments, TD-DFT calculations show similar absorption spectra with two main bands corresponding to the metal-to-ligand charge transfer transitions. Hydroxamate linker couples the dye to the semiconductor most efficiently, leading to the fastest IET rates. Utilizing the hydroxamate linker will lead to the most efficient IET and photon-to-current conversion efficiencies of the Fe(bpy-L)2(CN)2 � sensitized solar cells.

Linker dependence of interfacial electron transfer rates in Fe(II)–polypyridine sensitized solar cells

245th National Meeting (2013)

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