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<p>This study aims to enhance the performance of dithienosilole-based non-fullerene acceptors (NFAs) for organic solar cells (OSCs) through strategic end-capped modifications. Eleven novel NFAs (D1–D11) were theoretically designed by substituting the cyano groups of the reference molecule (BCNDTS, R) with various electron-withdrawing units. Their optoelectronic and photophysical properties were systematically investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) at the PBE1PBE/6-31G(d) level. Among all the scrutinized structures, D10 showed the most remarkable outcomes, such as the lowest band gap (<i>E</i><sub><i>g</i></sub> = 1.96&#xa0;eV), the greatest electron affinity (<i>E</i><sub><i>A</i></sub> = 3.35&#xa0;eV), the highest <i>λ</i><sub>max</sub> (773&#xa0;nm in gaseous and 836&#xa0;nm in dichloromethane), and the lowest excitation energy (<i>E</i><sub><i>x</i></sub> = 1.60&#xa0;eV in gaseous and 1.48&#xa0;eV in dichloromethane). D9 also exhibited considerable enhancements in different aspects, such as a planar structure, the highest light harvesting efficiency (LHE = 0.990), and a narrow bandgap (<i>E</i><sub><i>g</i></sub> = 2.04&#xa0;eV). The electron donor molecule PTB7TH was used to calculate the open-circuit voltage (Voc) of the model molecule and D1–D11. It was found that end-capped tailoring has a significant effect on the open-circuit voltage. In order to assess the charge transfer ability of the designed acceptors, we presented the HOMO and LUMO orbitals of the complex D9-PTB7Th. It was found out that all the tailored compounds, particularly D10 and D9, could be advantageous in the manufacturing of advanced NFAs for next-generation photovoltaic technologies especially D10 and D9.</p> Graphical abstract <p></p>

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Rational design of dithienosilole-based small-molecule acceptors via end-capped group modification to enhance the optoelectronic properties of photovoltaic cells: a density functional theory study

  • 期刊论文

  • 发表日期：

    2026年1月7日

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  • Fatma Zohra Imene Yeddou,
  • Mohamed Ali Benmensour,
  • Anissa Amar

摘要

This study aims to enhance the performance of dithienosilole-based non-fullerene acceptors (NFAs) for organic solar cells (OSCs) through strategic end-capped modifications. Eleven novel NFAs (D1–D11) were theoretically designed by substituting the cyano groups of the reference molecule (BCNDTS, R) with various electron-withdrawing units. Their optoelectronic and photophysical properties were systematically investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) at the PBE1PBE/6-31G(d) level. Among all the scrutinized structures, D10 showed the most remarkable outcomes, such as the lowest band gap (Eg = 1.96 eV), the greatest electron affinity (EA = 3.35 eV), the highest λmax (773 nm in gaseous and 836 nm in dichloromethane), and the lowest excitation energy (Ex = 1.60 eV in gaseous and 1.48 eV in dichloromethane). D9 also exhibited considerable enhancements in different aspects, such as a planar structure, the highest light harvesting efficiency (LHE = 0.990), and a narrow bandgap (Eg = 2.04 eV). The electron donor molecule PTB7TH was used to calculate the open-circuit voltage (Voc) of the model molecule and D1–D11. It was found that end-capped tailoring has a significant effect on the open-circuit voltage. In order to assess the charge transfer ability of the designed acceptors, we presented the HOMO and LUMO orbitals of the complex D9-PTB7Th. It was found out that all the tailored compounds, particularly D10 and D9, could be advantageous in the manufacturing of advanced NFAs for next-generation photovoltaic technologies especially D10 and D9.

Graphical abstract