Achieving Improved Solar Absorbance of Small Organic Dyes Featuring Quinoidized Five-Membered Heterocycles

ABSTRACTWe present rational computational design of phenothiazine dyes for dye-sensitized solar cells containing different five-membered rings (thiophene, furan, and selenophene) by a combined strategy of modified conjugation order and functionalization leading to the quinoidization of the ring. We predict that it is possible to lower the excitation energy by 20% vs. the parent dye by the combination of: change in the conjugation order of the methine unit, its functionalization by the CN group, and replacement of the thiophene ring by furan.