Fe(II)-polypyridines represent an interesting alternative to Ru(II)-polypyridine sensitizers for dye-sensitized solar cells due to the low cost and high abundance of iron. The main obstacle to the utilization of Fe(II)-based compounds as photosensitizers is the short lifetime of the initially populated metal-to-ligand charge transfer (MLCT) states due to their de-activation by ultrafast intersystem crossing events into photo-inactive metal centered (MC) ligand-field states. We employ density functional theory and quantum dynamics simulations to investigate how systematic modifications to the polypyridine ligands and semiconductor anchor groups influence the relative energies of the MC and MLCT states as well as the relative rates of the intersystem crossing and interfacial electron transfer events. The results obtained lead to better understanding of structure-property relationships in these complexes and have implications for development of photosensitizers based on first-row transition metals.

?Iron-based sensitizers for DSSCs: A computational view

248th National Meeting (2014)

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