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Role of π conjugation in n-hexylphenothiazine dyes for solar cell—a density functional theory approach

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Abstract

The N-hexylphenothiazine-based organic sensitizers are designed for Dye Sensitized Solar Cell (DSSC). The different π spacer (thiophene and cyanovinyl) groups were substituted in third and seventh position N-hexylphenothiazine. From the structural modifications, the π spacer effect was analyzed. The optoelectronic properties of the dyes were tuned by structural modifications. The optimized geometry, highest occupied molecular orbital and lowest unoccupied molecular orbital energy level, and absorption spectra were calculated. The natural bond orbital analysis gives the net electron transfer from the donor to acceptor. The electrochemical properties and light-harvesting efficiency of the designed dye sensitizers were calculated. The π spacer increase resulted in the redshift of the absorption peak. Based on the density functional theory and time dependant density functional theory calculations, the designed dye molecules are evaluated for DSSC application.

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All data generated or analyzed during this study are included in this published article [and its supplementary information files].

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Funding

The authors did not receive support from any organization for the submitted work.

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Authors and Affiliations

  1. Department of Physics, PPG College of Arts and Science, Coimbatore, Tamil Nadu, 641035, India

    V. Mohankumar

  2. SSN Research Centre, Sri Sivasubramaniya Nadar College of Engineering, Chennai, Tamil Nadu, 603 110, India

    P. Pounraj, M. Senthil Pandian & P. Ramasamy

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  1. V. Mohankumar
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  2. P. Pounraj
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  3. M. Senthil Pandian
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  4. P. Ramasamy
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All the authors have contributed equally to the work.

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Correspondence to V. Mohankumar.

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Mohankumar, V., Pounraj, P., Pandian, M.S. et al. Role of π conjugation in n-hexylphenothiazine dyes for solar cell—a density functional theory approach. J Mol Model 27, 151 (2021). https://doi.org/10.1007/s00894-021-04769-2

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  • DOI: https://doi.org/10.1007/s00894-021-04769-2

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