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首页> 外文期刊>RSC Advances >Effect of 'push-pull' sensitizers with modified conjugation bridges on the performance of p-type dye-sensitized solar cells
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Effect of 'push-pull' sensitizers with modified conjugation bridges on the performance of p-type dye-sensitized solar cells

机译：改性缀合桥对P型染料敏化太阳能电池性能的“推拉”敏化剂的影响

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摘要

A series of "push-pull" sensitizers with modified conjugation bridges are designed and investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT), with the purpose of revealing the effect of different linker moieties on the performance of p-type dye-sensitized solar cells (DSSCs). Creatively, the electron-rich unit (thiophene) and the electron-deficient unit (pyrimidine) are studied as the linking groups in p-type sensitizers from a comparative perspective, two special bridge-sites and the lengths of conjugation bridges are also taken into account. Calculations of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) indicate that there is efficient hole injection and dye regeneration for all the sensitizers. Importantly, the influence of the number of thiophene and pyrimidine moieties is seen mainly on the long-wavelength region and the short-wavelength region, respectively. According to the charge transfer properties and the driving forces of hole injection, dye regeneration and charge recombination (Delta G(inj), Delta G(reg) and Delta G(CR), respectively), the increased length of the thiophene-based bridge close to the carboxyl group has a positive impact on the device performance. Likewise, for the pyrimidine-based bridges, it is probably the increased conjugation length between the donor and acceptor that significantly improves the device efficiency. Our intensive analysis on the pi-bridges provides assistance for designing more efficient p-type photosensitizers, which contributes to the rational design for tandem DSSCs.
机译：通过密度泛函理论（DFT）和时间依赖性密度泛函理论（TD-DFT）设计和研究了具有改进的共轭桥的一系列“推拉”敏化剂，目的是揭示不同的接头部分对此的影响p型染料敏化太阳能电池（DSSCs）的性能。创造性地，研究了电子的单位（噻吩）和电子缺陷单元（嘧啶）作为来自比较角度的P型敏化剂中的连接基团，也进入了两个特殊的桥梁和共轭桥的长度帐户。占据最高分子轨道（HOMO）和最低未占用的分子轨道（LUMO）的计算表明所有敏感剂都有有效的空穴注入和染料再生。重要的是，分别主要在长波长区域和短波长区域上看到噻吩和嘧啶部分的数量的影响。根据电荷转移性能和空穴注射，染料再生和电荷重组的驱动力（Delta G（Inj），Delta g（Reg）和Delta G（Cr），噻吩基桥的长度增加靠近羧基对器件性能产生正影响。同样，对于嘧啶的桥梁，可能是施主和受体之间的缀合长度增加，这显着提高了器件效率。我们对PI-Bridges的密集分析提供了设计更高效的P型光敏剂，这有助于串联DSSC的合理设计。

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  • 来源
    《RSC Advances》 |2015年第79期|共9页
  • 作者

    Zhang Fengying; Yu Pei; Shen Wei; Li Ming; He Rongxing;

  • 作者单位

    Southwest Univ Coll Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Coll Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Coll Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Coll Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Coll Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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