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Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes

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Abstract

In this article, we studied a series of dye-sensitized solar cells (DSSCs) type Donor-π-Acceptor involving carbazole as donors and cyanoacrylic acid as acceptors of the electrons. These cells are linked by different π-spacer unit’s, with the aim to develop new organic dyes with high-performance optoelectronic properties. Different units have been introduced in the π-bridge in order to investigate their effects on the structural and optoelectronic properties of the studied compounds, as well as their adsorbed compounds-titanium dioxide (TiO2) semi-conductor. We evaluated and assessed the important relevant parameters that influence the performance of photovoltaic cell to measure their involvement in the short-circuit photocurrent density (Jsc). Using Density Functional Theory (DFT) and Time-Dependent-BHandHLYP, the geometrical and optoelectronics properties have been predicted theoretically. The results obtained indicate that introducing the oxazole (S5) and thiazole (S6) molecules in the π-spacer have significant impact on the geometric properties for D5-D6 dyes. This results in the fact that dye D5 has a planar structure. Also, the insertion of the thiophene, oxazole and thiazole units improves the energies of the HOMO and LUMO molecular orbitals of D1, D5, and D6 dyes. Moreover, these results show the ability of electron transfer and regeneration from the studied sensitizers (D1-D6). Also, it can be noted that the application of the pyrrole group in the π-spacer moiety of the dye (D2) improves the electron’s transfer performance with a lower regeneration motive force ΔGreg, a more negative injection driving forces (ΔGinject), and a higher values of open circuit-voltage (Voc).

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All data are available and mainly the Cartesian coordinates of all the studied dyes.

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Authors and Affiliations

  1. Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health & Quality of Life (SNAMOPEQ), Polydisciplinary Faculty of Taza, Sidi Mohamed Ben Abdellah University of Fez, B. P 1223 Taza-Gare., Taza, Morocco

    Sliman Ennehary, Hamid Toufik, Malak Lazrak, Si Mohamed Bouzzine & Fatima Lamchouri

  2. Regional Center of training and Professional Education, BP 8, Errachidia, Morocco

    Si Mohamed Bouzzine

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  1. Sliman Ennehary
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  2. Hamid Toufik
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  3. Malak Lazrak
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  4. Si Mohamed Bouzzine
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  5. Fatima Lamchouri
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Contributions

SE did most of the practical work as part of a PhD thesis supervised by HT and prepared the manuscript. HT designed and coordinated the study, participated in article preparation, corrected the manuscript and edited the final version and submitted it for publication. ML contributed to data analysis. FL and SMB participated in study designed, helped to improve the manuscript and critically revised the manuscript. All authors read and approved the final manuscript.

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Correspondence to Hamid Toufik.

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Ennehary, S., Toufik, H., Lazrak, M. et al. Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes. J Mol Model 27, 122 (2021). https://doi.org/10.1007/s00894-021-04733-0

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