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<p>Recently, the non-fullerene acceptors (NFAs)&#xa0;based organic solar cells have emerged as&#xa0;the high-performance photovoltaic materials. Herein, a series of A–π–D–π–A configuration-based organic chromophores (<b>NDNR</b> and <b>NDND1–NDND6</b>) were structurally designed by modifying the end-capped acceptor units of the <b>NDNA</b> parent molecule with strong electron-withdrawing groups. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to investigate their optoelectronic and photovoltaic properties. Interestingly, the designed compounds exhibited reduced energy gaps (2.414–3.262 <i>eV</i>) and strong visible-light absorption shifts (438.63–587.74 <i>nm</i>). Among them, <b>NDND6</b> showed the most promising performance, featuring the lowest energy gap (2.414 <i>eV</i>), highest absorption maximum (λ<sub>max</sub> = 587.74 <i>nm</i>) and minimum exciton binding energy (0.304 <i>eV</i>), indicating enhanced charge transport characteristics. Moreover, all the studied chromophores showed favorable open-circuit voltage (<i>V</i><sub>oc</sub>) values and showed good agreement with the reference NFA (<b>O-IDTBR</b>). Hence, this research work highlights their potential as efficient candidates for the organic solar cell applications.</p>

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Unraveling the photovoltaic insights of naphthalene-based functionalized chromophores with modified peripheral acceptors for organic solar cells: A DFT/TD-DFT approach

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年3月6日

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  • Mashal Khan,
  • Misbah Azhar,
  • Maryam Rafique,
  • Khansa Gull,
  • Muhammad Imran,
  • Suvash Chandra Ojha

摘要

Recently, the non-fullerene acceptors (NFAs) based organic solar cells have emerged as the high-performance photovoltaic materials. Herein, a series of A–π–D–π–A configuration-based organic chromophores (NDNR and NDND1–NDND6) were structurally designed by modifying the end-capped acceptor units of the NDNA parent molecule with strong electron-withdrawing groups. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to investigate their optoelectronic and photovoltaic properties. Interestingly, the designed compounds exhibited reduced energy gaps (2.414–3.262 eV) and strong visible-light absorption shifts (438.63–587.74 nm). Among them, NDND6 showed the most promising performance, featuring the lowest energy gap (2.414 eV), highest absorption maximum (λmax = 587.74 nm) and minimum exciton binding energy (0.304 eV), indicating enhanced charge transport characteristics. Moreover, all the studied chromophores showed favorable open-circuit voltage (Voc) values and showed good agreement with the reference NFA (O-IDTBR). Hence, this research work highlights their potential as efficient candidates for the organic solar cell applications.