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<p>Currently, the fluorinated core based materials (<b>AQD1</b>–<b>AQD6</b>) with A<sub>1</sub>–π–A<sub>2</sub>–π–A<sub>1</sub> configuration molecules were desgined by structural modification of peripheral acceptors in <b>AQR</b> reference. Benzothiophene based (BT) acceptors were utilized for the designing of <b>AQD1</b>–<b>AQD6</b> chromophores. The influence of BT acceptors on photovoltaic characteristics of designed chromophores was accomplished by DFT and TD-DFT calculations at M06/6-311G (d, p) level. Incorporating benzothiophene-based acceptors with strong electron-withdrawing groups significantly reduced the energy gaps (2.16–2.34&#xa0;eV) and red-shifted the absorption maxima (697–745&#xa0;nm) compared to the reference molecule (ΔE = 2.34&#xa0;eV, λmax = 691.64&#xa0;nm). A significant charge was transferred from central core towards terminal acceptors as illustrated by frontier molecular orbitals&#xa0;(FMOs) surfaces, transition density matrix (TDM), and density of states (DOS). Furthermore, the desgined derivatives exhibited appreciable open-circuit voltages (<i>V</i><sub><i>oc</i></sub>) when blended with the PTB7 donor, indicating their strong potential as efficient OSC candidates. Among the studied compounds, <b>AQD4</b> exhibited the most promising optoelectronics properties, such as lowest energy gap (2.16 <i>eV</i>), highest bathochromic shift (<i>λ</i><sub><i>max</i></sub> = 744.96&#xa0;nm), and minimal exciton binding energy (0.50 <i>eV</i>) owing to the strong nitro group on BT acceptor. These results highlight that end-capped modification with BT acceptors may enhances the optoelectronic and photovoltaic performance of OSC materials, emphasizing the importance of rational molecular design for efficient device optimization.</p>

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Rational design of fluorinated central cores via peripheral acceptor modification: a DFT/TD-DFT exploration for high-performance organic solar cells

  • 期刊论文

  • 发表日期：

    2026年1月27日

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  • Iqra Shafiq,
  • Sadia Jamal,
  • Shumaiza Kanwal,
  • Khalid Mahmood,
  • Muhammad Imran,
  • Muhammad Nadeem Arshad

摘要

Currently, the fluorinated core based materials (AQD1–AQD6) with A1–π–A2–π–A1 configuration molecules were desgined by structural modification of peripheral acceptors in AQR reference. Benzothiophene based (BT) acceptors were utilized for the designing of AQD1–AQD6 chromophores. The influence of BT acceptors on photovoltaic characteristics of designed chromophores was accomplished by DFT and TD-DFT calculations at M06/6-311G (d, p) level. Incorporating benzothiophene-based acceptors with strong electron-withdrawing groups significantly reduced the energy gaps (2.16–2.34 eV) and red-shifted the absorption maxima (697–745 nm) compared to the reference molecule (ΔE = 2.34 eV, λmax = 691.64 nm). A significant charge was transferred from central core towards terminal acceptors as illustrated by frontier molecular orbitals (FMOs) surfaces, transition density matrix (TDM), and density of states (DOS). Furthermore, the desgined derivatives exhibited appreciable open-circuit voltages (Voc) when blended with the PTB7 donor, indicating their strong potential as efficient OSC candidates. Among the studied compounds, AQD4 exhibited the most promising optoelectronics properties, such as lowest energy gap (2.16 eV), highest bathochromic shift (λmax = 744.96 nm), and minimal exciton binding energy (0.50 eV) owing to the strong nitro group on BT acceptor. These results highlight that end-capped modification with BT acceptors may enhances the optoelectronic and photovoltaic performance of OSC materials, emphasizing the importance of rational molecular design for efficient device optimization.