The relationship between exciton binding energies of several pure organic dyes and their chemical structures was explored using density functional theory calculations in order to optimize the molecular design in terms of light-to-electric energy conversion efficiency in dye sensitized solar cell devices. Comparing calculations with measurements reveals that the exciton binding energy and quantum yield are inversely correlated, implying that dyes with lower exciton binding energy more efficiently produce electric current from the absorbed photons. We also developed a molecular design tool to predict HOMO and LUMO of conjugated polymers from their constituent monomers by combinging density functional theory and synthetic chemicstry. Based on the molecular design principles we developed a pure organic dye having over 9% PCE and a conjugated polymer showing over 7% PCE. The combined computational and experimental design approach provides insights into the functioning of organic dyes and conjugated polymers for solar cell application.

Molecular design principles of organic dyes and conjugated polymers for solar cell applications

243rd National Meeting (2012)

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