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<p>This study employs density functional theory (DFT) and time-dependent DFT (TD-DFT) to design and evaluate eight novel non-fullerene acceptors (NFAs) (G1–G8) for organic solar cells (OSCs). The molecules were engineered through strategic terminal group modification of a reference indacenodithiophene (IDT)-benzothidiazole (BT) based structure. All designed systems exhibit substantially reduced bandgaps (1.73–2.00&#xa0;eV) and redshifted absorption profiles (λ<sub>max</sub> = 688–803&#xa0;nm) compared to the reference molecule (REF), leading to enhanced light-harvesting capabilities (LHE = 0.988–0.998). Marcus charge transfer theory calculations revealed high hole hopping rates (<i>K</i><sub><i>h</i></sub> ≈ 10¹⁵ s⁻¹) and low reorganization energies (λ<sub><i>h</i></sub> = 0.0031–0.0052&#xa0;eV), indicating excellent charge transport properties. The comprehensive computational analysis projects outstanding photovoltaic performance with open-circuit voltage (V<sub>OC</sub> = 1.13–1.66&#xa0;V), fill factor (FF = 0.8927–0.9205), and estimated power conversion efficiency (PCE = 22.8–37.0%) across the series. Among the designed systems, G7 demonstrates exceptional promise due to its optimal bandgap (1.73&#xa0;eV), outstanding light-harvesting efficiency (LHE = 0.998), and the highest estimated short-circuit current (<i>J</i><sub>SC</sub> = 31.2&#xa0;mA/cm<sup>2</sup>), while G5 achieves the highest PCE (37.0%) through balanced photovoltaic parameters. The results establish terminal acceptor engineering as a highly effective strategy for developing high-performance organic photovoltaic materials, with G7 and G5 representing prime targets for experimental validation.</p>

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DFT study of benzothiadiazole based small molecules for high efficiency organic photovoltaics

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年1月20日

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  • Abdul Ghaffar,
  • Afifa Yousuf,
  • Muhammad Zahid Qureshi,
  • Muhammad Arif Ali,
  • Muhammad Arshad

摘要

This study employs density functional theory (DFT) and time-dependent DFT (TD-DFT) to design and evaluate eight novel non-fullerene acceptors (NFAs) (G1–G8) for organic solar cells (OSCs). The molecules were engineered through strategic terminal group modification of a reference indacenodithiophene (IDT)-benzothidiazole (BT) based structure. All designed systems exhibit substantially reduced bandgaps (1.73–2.00 eV) and redshifted absorption profiles (λmax = 688–803 nm) compared to the reference molecule (REF), leading to enhanced light-harvesting capabilities (LHE = 0.988–0.998). Marcus charge transfer theory calculations revealed high hole hopping rates (Kh ≈ 10¹⁵ s⁻¹) and low reorganization energies (λh = 0.0031–0.0052 eV), indicating excellent charge transport properties. The comprehensive computational analysis projects outstanding photovoltaic performance with open-circuit voltage (VOC = 1.13–1.66 V), fill factor (FF = 0.8927–0.9205), and estimated power conversion efficiency (PCE = 22.8–37.0%) across the series. Among the designed systems, G7 demonstrates exceptional promise due to its optimal bandgap (1.73 eV), outstanding light-harvesting efficiency (LHE = 0.998), and the highest estimated short-circuit current (JSC = 31.2 mA/cm2), while G5 achieves the highest PCE (37.0%) through balanced photovoltaic parameters. The results establish terminal acceptor engineering as a highly effective strategy for developing high-performance organic photovoltaic materials, with G7 and G5 representing prime targets for experimental validation.