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Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study

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Abstract

We have reported a number of new metal-free organic dyes (2–6) that have cyclic asymmetric benzotripyrrole derivatives as donor groups with peripheral nitrogen atoms in the ring, fluorine and thiophene groups as π-spacers, and a cyanoacrylic acid acceptor group. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to examine the influence of the position of the donor nitrogen atom and π-conjugation on solar cell performance. The calculated electron-injection driving force (ΔG inject), electron-regeneration driving force (ΔG regen), light-harvesting efficiency (LHE), dipole moment (μ normal), and number of electrons transferred (∆q) indicate that dyes 3, 4, and 6 have significantly higher efficiencies than reference dye 1, which exhibits high efficiency. We also extended our comparison to some other reported dyes, 7–9, which have a donor nitrogen atom in the middle of the ring system. The computed results suggest that dye 6 possesses a higher incident photon to current conversion efficiency (IPCE) than reported dyes 7–9. Thus, the use of donor groups with peripheral nitrogen atoms appears to lead to more efficient dyes than those in which the nitrogen atom is present in the middle of the donor ring system.

The locations of the nitrogen atoms in the donor groups in the designed dye molecules have an important influence on DSSC efficiency

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Acknowledgments

The authors thank MSM (CSIR, New Delhi) as well as SIP and CSIR (New Delhi) for financially supporting this work. AKB is grateful to UGC (New Delhi) for awarding the senior research fellowship and to AcSIR for Ph.D. enrollment. The authors also gratefully acknowledge the computer resources provided by CSIR-NCL, Pune (India). This report is CSIR-CSMCRI communication number 147/2014. Finally, we thank the reviewer for providing valuable suggestions/comments that helped us to improve the paper.

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  1. Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR—Central Salt and Marine Chemicals Research Institute, Bhavnagar, 364002, India

    Abul Kalam Biswas, Sunirmal Barik & Bishwajit Ganguly

  2. Organic Chemistry Division, CSIR—National Chemical Laboratory, Pune, 411008, India

    Amitava Das

  3. CSIR—National Chemical Laboratory, Academy of Scientific and Innovative Research, Pune, 411008, India

    Amitava Das

  4. CSIR—Central Salt and Marine Chemicals Research Institute, Academy of Scientific and Innovative Research, Bhavnagar, Gujarat, 364002, India

    Abul Kalam Biswas & Bishwajit Ganguly

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Biswas, A.K., Barik, S., Das, A. et al. Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study. J Mol Model 22, 121 (2016). https://doi.org/10.1007/s00894-016-2976-2

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  • DOI: https://doi.org/10.1007/s00894-016-2976-2

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