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First principles study of organic sensitizers for dye sensitized solar cells: effects of anchoring groups on optoelectronic properties and dye aggregation.

We have designed a new set of D-π-A type organic dye sensitizers with different acceptor and anchoring groups, and systematically investigated their optoelectronic properties for efficient dye sensitized solar cell applications. Particularly, we have focused on the effects of anchoring groups on the dye aggregation phenomenon. TDDFT results indicate that the dyes with CSSH anchoring groups exhibit improved optoelectronic properties compared to other dyes. Further, molecular dynamics simulations have been performed to describe the formation of dye aggregation due to intermolecular hydrogen bonding. The observed results indicate that dyes with CSSH anchoring groups are less prone to aggregate because of their very weak intermolecular interactions.