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<p>As a crucial component of perovskite solar cells (PSCs), the performance of hole-transporting materials (HTMs) plays a decisive role in the power conversion efficiency (PCE) of solar cells. In this study, based on the reference molecule DTTTP-DPA with diethyl 2,5-bis(thieno[3,2-b]thiophene-2-yl)terephthalate (DTTTP) as the core structure, two molecular design strategies are employed. The molecule DTTTP-DPA-3 is constructed by expanding the conjugated system, while the molecule DTTTP-DPA-4 is constructed by employing an asymmetric structure. The theoretical study of HTMs shows that compared with DTTTP-DPA, these two designed molecules have significantly improved in many aspects, such as energy level, charge transport parameters, and optical property parameters. The hole mobility of the designed molecules is higher than that of the reference molecule DTTTP-DPA. In particular, DTTTP-DPA-4 designed based on the asymmetric structure shows a more prominent advantage in hole mobility. The above-mentioned design strategies are expected to provide valuable ideas for obtaining high-efficiency HTMs.</p>

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The π-bridge influence on hole transport characteristics of thieno [3,2-b] thiophene-based HTM in perovskite solar cells

  • 期刊论文

  • 发表日期：

    2025年4月28日

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  • Xiang Meng,
  • Xueling Zhang,
  • Haoyu Fan,
  • Wanqing Lou,
  • Yuanzuo Li

摘要

As a crucial component of perovskite solar cells (PSCs), the performance of hole-transporting materials (HTMs) plays a decisive role in the power conversion efficiency (PCE) of solar cells. In this study, based on the reference molecule DTTTP-DPA with diethyl 2,5-bis(thieno[3,2-b]thiophene-2-yl)terephthalate (DTTTP) as the core structure, two molecular design strategies are employed. The molecule DTTTP-DPA-3 is constructed by expanding the conjugated system, while the molecule DTTTP-DPA-4 is constructed by employing an asymmetric structure. The theoretical study of HTMs shows that compared with DTTTP-DPA, these two designed molecules have significantly improved in many aspects, such as energy level, charge transport parameters, and optical property parameters. The hole mobility of the designed molecules is higher than that of the reference molecule DTTTP-DPA. In particular, DTTTP-DPA-4 designed based on the asymmetric structure shows a more prominent advantage in hole mobility. The above-mentioned design strategies are expected to provide valuable ideas for obtaining high-efficiency HTMs.