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<p>Non-fullerene-based organic solar cells (NF-OSCs) have emerged as promising photovoltaic systems owing to their tunable optoelectronic properties and enhanced power conversion efficiencies. Currently, three series of naphthalene-1,5-diamine (NDA)-based compounds(<b>NBT1–NBT4</b>, <b>NBT5–NBT8</b>, and <b>NBT9–NBT12</b>) featuring an A1–π1–A2–π2–A2–π1–A1 configuration were rationally designed through terminal modifications with thiophene linkers, malononitrile&#xa0;(MN)-based and benzothiophene (BT) based acceptor units. Quantum chemical calculations were performed at the MPW1PW91/6-311G(d, p) level to investigate their electronic, optical, and photovoltaic characteristics. Comprehensive analyses, including frontier molecular orbitals (FMOs), global reactivity parameters (GRPs), density of states (DOS), UV–Vis absorption spectra, transition density matrix (TDM), electron–hole distribution, and open-circuit voltage (<i>V</i><sub><i>oc</i></sub>), were conducted to evaluate their performance. The incorporation of different electron-withdrawing terminal acceptors effectively reduced the energy gap (2.641–2.323&#xa0;eV) and broadened the absorption spectra across the visible region (534.484–638.238&#xa0;nm). Comparable <i>V</i><sub><i>oc</i></sub> values were obtained through HOMO<sub>PTB7</sub>–LUMO<sub>acceptor</sub> estimation, indicating favorable energy-level alignment for charge transfer. Among the designed chromophores, <b>NBT12</b> exhibited the smallest energy gap (2.323&#xa0;eV), the highest absorption maximum (<i>λ</i><sub><i>max</i></sub> = 638.238&#xa0;nm), and the most efficient intramolecular charge transfer, leading to efficient optoelectronic characteristics. These findings highlight the potential of NDA-based chromophores, particularly <b>NBT12</b>, as efficient non-fullerene acceptor materials for high-performance organic solar cells.</p>

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Tuning the electronic and photovoltaic properties of naphthalene diamine through molecular engineering with efficient acceptors: a quantum chemical study

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月28日

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  • Iqra Shafiq,
  • Zain Tariq,
  • Ayesha Asghar,
  • Khalid Mahmood,
  • Muhammad Imran,
  • Ke Chen

摘要

Non-fullerene-based organic solar cells (NF-OSCs) have emerged as promising photovoltaic systems owing to their tunable optoelectronic properties and enhanced power conversion efficiencies. Currently, three series of naphthalene-1,5-diamine (NDA)-based compounds(NBT1–NBT4, NBT5–NBT8, and NBT9–NBT12) featuring an A1–π1–A2–π2–A2–π1–A1 configuration were rationally designed through terminal modifications with thiophene linkers, malononitrile (MN)-based and benzothiophene (BT) based acceptor units. Quantum chemical calculations were performed at the MPW1PW91/6-311G(d, p) level to investigate their electronic, optical, and photovoltaic characteristics. Comprehensive analyses, including frontier molecular orbitals (FMOs), global reactivity parameters (GRPs), density of states (DOS), UV–Vis absorption spectra, transition density matrix (TDM), electron–hole distribution, and open-circuit voltage (Voc), were conducted to evaluate their performance. The incorporation of different electron-withdrawing terminal acceptors effectively reduced the energy gap (2.641–2.323 eV) and broadened the absorption spectra across the visible region (534.484–638.238 nm). Comparable Voc values were obtained through HOMOPTB7–LUMOacceptor estimation, indicating favorable energy-level alignment for charge transfer. Among the designed chromophores, NBT12 exhibited the smallest energy gap (2.323 eV), the highest absorption maximum (λmax = 638.238 nm), and the most efficient intramolecular charge transfer, leading to efficient optoelectronic characteristics. These findings highlight the potential of NDA-based chromophores, particularly NBT12, as efficient non-fullerene acceptor materials for high-performance organic solar cells.