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An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study

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Abstract

Squaraine dyes have attracted significant attention in many areas of daily life from biomedical imaging to semiconducting materials. Moreover, these dyes are used as photoactive materials in the field of solar cells. In the present study, we investigated the structural, electronic, photophysical, and charge transport properties of six benzothiazole-based squaraine dyes (Cis-SQ1–Cis-SQ3 and Trans-SQ1–Trans-SQ3). The effect of electron donating (−OCH3) and electron withdrawing (−COOH) groups was investigated intensively. Ground state geometry and frequency calculations were performed by applying density functional theory (DFT) at B3LYP/6-31G** level of theory. Absorption spectra were computed in chloroform at the time-dependent DFT/B3LYP/6-31G** level of theory. The driving force of electron injection (ΔG inject), relative driving force of electron injection (ΔG r inject), electronic coupling constants (|VRP|) and light harvesting efficiency (LHE) of all six compounds were calculated and compared with previously studied sensitizers. The ΔG inject, ΔG r inject and |VRP| of all six compounds revealed that these sensitizers would be efficient dye-sensitized solar cell materials. Cis/Trans-SQ3 exhibited superior LHE as compared to other derivatives. The Cis/Trans geometric effect was studied and discussed with regard to electro-optical and charge transport properties.

Benzothiazole-based squarainedyes as efficient dye-sensitized solar cell materials

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Acknowledgments

This Project was funded by King Abdulaziz City for Science and Technology (KACST) through the National Science, Technology and Innovation Plan (NSTIP) under grant number 8-ENE198-3. The authors therefore acknowledge with thanks KACST for support for Scientific Research. Also, the authors are thankful to the Deanship of Scientific Research (DSR), King Abdulaziz University for technical support.

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, King Abdulaziz University, PO Box 80203, Jeddah, 21589, Saudi Arabia

    Najat Saeed AL-Fahdan, Abdullah M. Asiri, Salem A. Basaif & Reda M. El-Shishtawy

  2. Center of Excellence for Advanced Materials Research, King Abdulaziz University, PO Box 80203, Jeddah, 21589, Saudi Arabia

    Abdullah M. Asiri

  3. Department of Chemistry, Faculty of Science, King Khalid University, Abha, 61413, PO Box 9004, Saudi Arabia

    Ahmad Irfan

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  1. Najat Saeed AL-Fahdan
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  2. Abdullah M. Asiri
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  3. Ahmad Irfan
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  4. Salem A. Basaif
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Correspondence to Ahmad Irfan.

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AL-Fahdan, N.S., Asiri, A.M., Irfan, A. et al. An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study. J Mol Model 20, 2517 (2014). https://doi.org/10.1007/s00894-014-2517-9

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