Dye-sensitised solar cells (DSSC) are a promising source of solar energy. Their efficiency is controlled by electron transfer processes at the dye-TiO2 interface and, therefore, by the dyes' structure. Metal-organic dyes, e.g. the N3 dye, cis-bis(isothiocyanato)-bis(2,2'-bipyridyl-4,4'-dicarboxylato)-ruthenium, are currently the most successful DSSC chromophores. We investigate electron injection from ruthenium-based dyes to TiO2, to find dyes with the best injection properties.We calculate injection rates using a model based on partitioning the dye-semiconductor system into fragments and calculating electronic properties of the fragments: the semiconductor's density of states, semiconductor-dye coupling, and the dye's LUMO. This partitioning approach allows us to avoid computationally expensive calculations of complete dye-surface systems, which is particularly beneficial for large metal-organic dyes.We model the N3 dye and several related metal-organic dyes and investigate the effect of various ligands and metal centres on the injection efficiency. We describe the dyes' structural features that ensure efficient electron injection.

Theoretical modeling of metal-organic dyes and their electron injection properties in dye-sensitized solar cells

243rd National Meeting (2012)

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