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<p>This study introduces a new series of organic compounds (<b>PPH1–PPH8</b>) derived from a pyridine dipyrrolide (PDP) core, aimed at enhancing the efficacy of organic solar cells. Their light absorption and charge transport capabilities were improved by altering the terminal groups of a reference molecule (<b>PPHR</b>) with strong electron-withdrawing units. The density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed at the M06/6-311G(d, p) level to examine the electronic and photovoltaic features of the designed chromophores. The findings indicated a notable redshift in the absorption spectra, broadening the absorption range from 562.874 to 617.913 <i>nm</i> accompanied by a substantial decrease in the energy gap from 2.677 to 2.468 <i>eV</i> in <b>PPH1–PPH8</b>. These results indicated enhanced solar light absorption due to end-capped modification. Moreover, these compounds demonstrated lower exciton binding energies (0.460–0.509 <i>eV</i>), signifying effective charge separation and improved exciton dissociation. Calculations of open-circuit voltage (<i>V</i><sub>oc</sub>), utilizing the standard acceptor (<b>PC</b><sub><b>71</b></sub><b>BM</b>), further validated their photovoltaic potential. Electron-hole analysis identified <b>PPH5</b> as a highly promising candidate, demonstrating significant spatial separation of charge carriers. Therefore, this research study presents a novel class of PDP-based chromophores with tailored optoelectronic characteristics, providing significant insights for the advancement of next-generation organic photovoltaic materials.</p>

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A DFT based insights for molecular designing of pyridine dipyrrolide core with benzodithiophene-based acceptors for organic solar cells

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月16日

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  • Mashal Khan,
  • Ayesha Tariq,
  • Iram Irshad,
  • Muhammad Adnan Asghar,
  • Tansir Ahamad,
  • Ke Chen

摘要

This study introduces a new series of organic compounds (PPH1–PPH8) derived from a pyridine dipyrrolide (PDP) core, aimed at enhancing the efficacy of organic solar cells. Their light absorption and charge transport capabilities were improved by altering the terminal groups of a reference molecule (PPHR) with strong electron-withdrawing units. The density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed at the M06/6-311G(d, p) level to examine the electronic and photovoltaic features of the designed chromophores. The findings indicated a notable redshift in the absorption spectra, broadening the absorption range from 562.874 to 617.913 nm accompanied by a substantial decrease in the energy gap from 2.677 to 2.468 eV in PPH1–PPH8. These results indicated enhanced solar light absorption due to end-capped modification. Moreover, these compounds demonstrated lower exciton binding energies (0.460–0.509 eV), signifying effective charge separation and improved exciton dissociation. Calculations of open-circuit voltage (Voc), utilizing the standard acceptor (PC71BM), further validated their photovoltaic potential. Electron-hole analysis identified PPH5 as a highly promising candidate, demonstrating significant spatial separation of charge carriers. Therefore, this research study presents a novel class of PDP-based chromophores with tailored optoelectronic characteristics, providing significant insights for the advancement of next-generation organic photovoltaic materials.