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Phys Chem Chem Phys. 2014 May 28;16(20):9458-68. doi: 10.1039/c4cp00968a.

Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying dithiophene.

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  • 1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. baifq@jlu.edu.cn zhanghx@mail.jlu.edu.cn.

Abstract

DSSCs have been extensively investigated in the past decade, and the search for more efficient dyes for DSSCs remains challenging. In this work we discuss the influences of elongating π-spacers and rigidifying dithiophene on the performance of dithiafulvenyl (DTF)-based organic dyes using density functional theory (DFT) and time-dependent DFT methods. We show that systematically elongating the π-spacer of the DTF-2P dye by increasing the number of thiophene groups tends to red-shift the absorption peak and broaden the absorption range, thus improving the light-harvesting efficiency of DTF-2P-T and DTF-2P-2T. Furthermore, among the three dyes, DTF-2P-T would have the best performance because it performs nicely on the key parameters including the electron injection driving force (D), the light-harvesting efficiency (LHE), and the shift of the TiO2 conduction band (ΔEcb). In particular, DTF-2P-2T has a larger LHE despite the smaller D and ΔEcb compared with DTF-2P-T. Having realized the great merits of modification on π-spacers, afterwards, we designed a novel dye by rigidifying the dithiophene moiety of DTF-2P-2T. The resulting dye is proven to be very promising to challenge the conversion efficiency 8.29% of DTF-2P-T due to the improved ΔEcb and LHE. Our theoretical studies are expected to provide valuable insights into the molecular design of novel DTF-based dyes for the optimization of DSSC.

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