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Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study

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Abstract

In this paper, we present a series of sensitizers to shed light on the influence of π-spacers on the performance of dye-sensitized solar cells. We have accurately calculated key properties in energy conversion, including sunlight absorption, electron injection, electron/hole reorganization energy, ionization potential (IP) and electronic affinity (EA). We chose a series of donor-π-acceptor dyes based on methyl-indole-carbazole as the electron donor group and cyano-acrylic acid as an acceptor with various π-conjugated systems. The results obtained show that, with incorporation of the thieno(3,4-b)pyrazine in the two π-spacer parts, D4 may be the best candidate among the dyes studied, due to its many advantages such as low gap energy, red-shift absorption spectra, large ΔGInj, low hole/electron reorganization energies, low IP and high EA, which indicate its better optoelectronic properties, which present more balanced transport rates and provide good injection ability.

Absorption spectra in gaz phase, obtained by CAM-B3LYP/6-31G(d,p) with solar spectrum.

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Acknowledgments

The authors thank the Volubilis Program (N° Ma/11/248) for the purchase of Gaussian09. One of the authors (İ.S.) greatly thanks Bitlis Eren University for supporting this study by Gaussian 09 W and GaussView5.0 softwares.

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Authors and Affiliations

  1. Equipe d’Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaîl, Errachidia, Morocco

    Souad El Mzioui, Si Mohamed Bouzzine & Mohamed Hamidi

  2. Centre Régional des Métiers d’Education et de la formation, BP 8, Errachidia, Morocco

    Si Mohamed Bouzzine

  3. Faculty of Arts and Science, Department of Physics, Bitlis Eren University, 13000, Bitlis, Turkey

    İsa Sidir

  4. Ecole supérieure de technologie, Université Moulay Ismail, Meknès, Morocco

    Mohammed Bouachrine

  5. Equipe du Matériaux et Catalyse Appliqués, Département de Chimie, Faculté des Sciences, Université Moulay Ismail, Meknès, Morocco

    Mohamed Naciri Bennani

  6. ECIM/LIMME, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdallah, Fez, Morocco

    Mohamed Bourass

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  1. Souad El Mzioui
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  2. Si Mohamed Bouzzine
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Correspondence to Si Mohamed Bouzzine.

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El Mzioui, S., Bouzzine, S.M., Sidir, İ. et al. Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study. J Mol Model 25, 92 (2019). https://doi.org/10.1007/s00894-019-3963-1

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