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首页> 外文期刊>Advanced energy materials >Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing
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Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing

机译：抑制由于三重态激子在有机太阳能电池中形成而造成的能量损失：化学结构和分子堆积的作用

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摘要

In the most efficient solar cells based on blends of a conjugated polymer (electron donor) and a fullerene derivative (electron acceptor), ultrafast formation of charge-transfer (CT) electronic states at the donor-acceptor interfaces and efficient separation of these CT states into free charges, lead to internal quantum efficiencies near 100%. However, there occur substantial energy losses due to the non-radiative recombinations of the charges, mediated by the loweset-energy (singlet and triplet) CT states; for example, such recombinations can lead to the formation of triplet excited electronic states on the polymer chains, which do not generate free charges. This issue remains a major factor limiting the power conversion efficiencies (PCE) of these devices. The recombination rates are, however, difficult to quantify experimentally. To shed light on these issues, here, an integrated multi-scale theoretical approach that combines molecular dynamics simulations with quantum chemistry calculations is employed in order to establish the relationships among chemical structures, molecular packing, and non-radiative recombination losses mediated by the lowest-energy charge-transfer states.
机译：在基于共轭聚合物（电子供体）和富勒烯衍生物（电子受体）的混合物的最高效太阳能电池中，在供体-受体界面上超快速形成电荷转移（CT）电子态并有效分离这些CT态变成免费电荷，导致内部量子效率接近100％。但是，由于电荷的非辐射复合，由低能量（单重和三重态）CT态介导，会发生大量的能量损失。例如，这种重组可导致在聚合物链上形成三重态激发电子态，这不会产生自由电荷。这个问题仍然是限制这些设备的功率转换效率（PCE）的主要因素。然而，重组率难以通过实验量化。为了阐明这些问题，这里采用了一种集成的多尺度理论方法，该方法将分子动力学模拟与量子化学计算相结合，以建立化学结构，分子堆积和最低辐射所介导的非辐射重组损失之间的关系。 -能量电荷转移状态。

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  • 来源
    《Advanced energy materials》 |2017年第15期|1602713.1-1602713.9|共9页
  • 作者

    Chen Xian-Kai; Wang Tonghui; Bredas Jean-Luc;

  • 作者单位

    King Abdullah Univ Sci & Technol, Lab Computat & Theoret Chem Adv Mat, KAUST Solar Ctr, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia;

    King Abdullah Univ Sci & Technol, Lab Computat & Theoret Chem Adv Mat, KAUST Solar Ctr, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia;

    King Abdullah Univ Sci & Technol, Lab Computat & Theoret Chem Adv Mat, KAUST Solar Ctr, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia;

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