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<p>In this study, a series of novel aza-BODIPY-based small molecule acceptors (SMAs) were proposed by modifying the end-capped groups using various fused aromatic heterocycles (DTB1–8). Their optoelectronic and charge transport properties were systematically investigated by applying DFT/TD-DFT approaches. It turned out that the introduction of different aromatic heterocyclic end-capped groups can tune the frontier molecular orbital (FMO) energy levels and the HOMO–LUMO gaps <i>E</i><sub>g</sub> of the designed molecules. The designed molecules possess intense absorption and fluorescence spectra in NIR, which is facilitate improving the efficiency of OSCs. Additionally, the anthracene and thieno[3,4-b]quinoxaline end-capped groups can lengthened the absorption and fluorescence wavelengths more effectively. The 2,3-diphenylquinoxaline and phenanthro[9,10-b]quinoxaline end-capped groups are able to enhance the absorption and fluorescence intensity significantly. The designed molecules exhibit both low hole and electron reorganization energy. The calculated results reveal that the designed molecules have good ranges of light harvesting efficiency, open-circuit voltage, fill factor, and excited state lifetime. Furthermore, the designed molecules display large values of both hole and electron mobilities except for molecule with phenanthro[9,10-b]quinoxaline end-capped group. Our results suggest that the designed molecules can serve as excellent small molecule acceptors with smaller band gaps and intense absorption spectra based on PTB7-Th donor for OSCs, particularly for molecules with anthracene, thieno[3,4-b]quinoxaline, 2,3-diphenylquinoxaline, and phenanthro[9,10-b]quinoxaline end-capped groups. Meanwhile, the designed molecules can be also made as hole and electron transfer materials using for OSCs except for molecule with phenanthro[9,10-b]quinoxaline end-capped group.</p> Graphical abstract <p>A series of novel aza-BODIPY-based small molecules have been investigated as acceptors and charge transport materials for OSCs. The optoelectronic and charge transport properties were systematically investigated. The results suggest that the designed molecules can serve as excellent small molecule acceptors with smaller band gaps and intense absorption spectra based on PTB7-Th donor. Meanwhile, the designed molecules can also be made as hole and electron transfer materials using for OSCs except for molecule with phenanthro[9,10-b]quinoxaline end-capped group.</p> <p></p>

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Improving optoelectronic and charge transport properties of aza-BODIPY-based non-fullerene acceptors by end-capped modification for high-performance organic solar cells

  • 期刊论文

  • 发表日期：

    2025年6月11日

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  • Lihua Xing,
  • Ruifa Jin,
  • Shoujun Li

摘要

In this study, a series of novel aza-BODIPY-based small molecule acceptors (SMAs) were proposed by modifying the end-capped groups using various fused aromatic heterocycles (DTB1–8). Their optoelectronic and charge transport properties were systematically investigated by applying DFT/TD-DFT approaches. It turned out that the introduction of different aromatic heterocyclic end-capped groups can tune the frontier molecular orbital (FMO) energy levels and the HOMO–LUMO gaps Eg of the designed molecules. The designed molecules possess intense absorption and fluorescence spectra in NIR, which is facilitate improving the efficiency of OSCs. Additionally, the anthracene and thieno[3,4-b]quinoxaline end-capped groups can lengthened the absorption and fluorescence wavelengths more effectively. The 2,3-diphenylquinoxaline and phenanthro[9,10-b]quinoxaline end-capped groups are able to enhance the absorption and fluorescence intensity significantly. The designed molecules exhibit both low hole and electron reorganization energy. The calculated results reveal that the designed molecules have good ranges of light harvesting efficiency, open-circuit voltage, fill factor, and excited state lifetime. Furthermore, the designed molecules display large values of both hole and electron mobilities except for molecule with phenanthro[9,10-b]quinoxaline end-capped group. Our results suggest that the designed molecules can serve as excellent small molecule acceptors with smaller band gaps and intense absorption spectra based on PTB7-Th donor for OSCs, particularly for molecules with anthracene, thieno[3,4-b]quinoxaline, 2,3-diphenylquinoxaline, and phenanthro[9,10-b]quinoxaline end-capped groups. Meanwhile, the designed molecules can be also made as hole and electron transfer materials using for OSCs except for molecule with phenanthro[9,10-b]quinoxaline end-capped group.

Graphical abstract

A series of novel aza-BODIPY-based small molecules have been investigated as acceptors and charge transport materials for OSCs. The optoelectronic and charge transport properties were systematically investigated. The results suggest that the designed molecules can serve as excellent small molecule acceptors with smaller band gaps and intense absorption spectra based on PTB7-Th donor. Meanwhile, the designed molecules can also be made as hole and electron transfer materials using for OSCs except for molecule with phenanthro[9,10-b]quinoxaline end-capped group.