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

Year: 2025

Type: article

Abstract: 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 ( V oc ), utilizing the standard acceptor ( PC 71 BM ), 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.

Source: Scientific Reports

DOI: 10.1038/s41598-025-10748-x

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