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

Published online by Cambridge University Press:  28 July 2014

Wei Han Tu
Anderson Junior College, 4500 Ang Mo Kio Avenue 6, Singapore 569843, Singapore
Yi Yin Tan
Raffles Institution, 1 Raffles Institution Lane, Singapore 575954, Singapore.
Sergei Manzhos*
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576, Singapore
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We 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.

Copyright © Materials Research Society 2014 

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