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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study
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Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study

机译：对佩洛斯基钛矿太阳能电池有前途的小分子空穴传输材料的核心结构剪裁：理论研究

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摘要

The design of new molecules with theoretical chemistry methods and further obtaining a fundamental understanding of the structure-property relationship are important for the development of high-efficiency hole-transporting materials (HTMs). Herein, the effect of semi-locked and fully-locked cores was systematically investigated based on two conformation-tunable tetrathienylethene (TTE) and tetraphenylethylene (TPE) units. Our results show that the highest occupied molecular orbital (HOMO) levels of the locked TTE-2 and TTE-3 are clearly down-shifted compared with that of the unlocked TTE-1, which is due to the decreased electronic conjugation between the locked cores and the triphenylamine (TPA) arms, whereas the same situation is not found for TPE-3 due to the twisted core configuration. Compared with the TTE-series, the TPE-series exhibits less optical absorption in the visible light region and enhanced stability. Meanwhile, the hole mobility of the designed HTMs displays an increased trend from the unlocked core to the semi-locked and fully-locked cores due to the gradually increasing hole transfer integral with enhanced molecular planarity. In addition, we also found that the reorganization energy of the locked TTE cores is obviously lowered compared to that of the unlocked one, which plays an important role in increasing the hole mobility. In summary, this work can provide some useful clues for designing high-efficiency two-dimensional HTMs, and two potential promising candidates (TTE-3 and TPE-3) are proposed.
机译：具有理论化学方法的新分子的设计以及进一步获得对结构性质关系的基本理解对于开发高效空穴传输材料（HTMS）是重要的。这里，基于两个构象可调四乙烯乙烯（TThenyly）和四苯基乙烯（TPE）单元来系统地研究了半锁定和完全锁定芯的效果。我们的结果表明，与解锁的TTE-1相比，锁定的TTE-2和TTE-3的最高占用分子轨道（HOMO）水平显然是拆开的，这是由于锁定芯之间的电子缀合所降低和三苯胺（TPA）臂，而TPE-3由于扭曲的芯结构没有找到相同的情况。与TTE系列相比，TPE系列在可见光区域中表现出较少的光学吸收和增强的稳定性。同时，设计的HTM的空穴迁移率由于逐渐增加的分子平面的孔传递一体而导致从解锁的芯与半锁定和完全锁定的核心的增加的趋势。此外，我们还发现，锁定的TTE芯的重组能量与解锁的锁定核心显然降低，这在增加空洞迁移率方面发挥着重要作用。总之，该工作可以提供用于设计高效二维HTM的一些有用的线索，并提出了两个潜在的承诺候选者（TTE-3和TPE-3）。

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    Sun Zhu-Zhu; Ding Wei-Lu; Feng Shuai; Peng Xing-Liang;

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    Xinyang Normal Univ Energy Saving Bldg Mat Innovat Collaborat Ctr Hen Xinyang 464000 Peoples R China;

    Chinese Acad Sci Beijing Key Lab Ion Liquids Clean Proc CAS Key Lab Green Proc &

    Engn State Key Lab Multiphase Complex Syst Inst Proc E Beijing 100190 Peoples R China;

    Taishan Univ Coll Chem &

    Chem Engn Tai An 271021 Shandong Peoples R China;

    Tsinghua Univ MOE Key Lab Organ OptoElect &

    Mol Engn Dept Chem Beijing 100084 Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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