Articles written in Bulletin of Materials Science

    • New designed push-pull organic dyes based on the conjugated ${\pi}$-spacers for application in dye-sensitized solar cells: a computational chemistry study


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      In this research, four novel push-pull organic dyes with D–${\pi}$–A structural configuration with a variety of ${\pi}$-spacer segments were investigated from the structural, electronic, optical and photovoltaic characteristics view points,using density functional theory approaches. In fact, we modulated the ${\pi}$-spacer segment by inserting C–C double and triple bonds and phenyl and anthracene units to examine the further improvements in the light-harvesting capability ofthese dyes in dye-sensitized solar cells (DSSCs). It was corroborated that using C–C triple bond in conjunction with phenyl group as ${\pi}$-linker will reduce the light-harvesting efficiency values in comparison with C–C double bond group,leading to the lower power conversion efficiency of DSSCs. In this context, we made a revision and presented a newly designed dye structure by inserting anthracene together with C–C triple bond and investigated their notable planar ${\pi}$-conjugation effect as an excellent candidate for DSSCs applications.

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