Effective Modulation of Exciton Binding Energies in Polymorphs of a Small-Molecule Acceptor for Organic Photovoltaics,The Journal of Physical Chemistry Letters

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Effective Modulation of Exciton Binding Energies in Polymorphs of a Small-Molecule Acceptor for Organic Photovoltaics
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-11-18 , DOI: 10.1021/acs.jpclett.0c03260
Lingyun Zhu ₁ , Chen Yang ₁ , Yuanping Yi ₂ , Zhixiang Wei ₁

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The operation mechanisms and energy losses for organic solar cells are essentially determined by the exciton binding energies (E_b) of organic active materials. Because the factor of chemical modifications is precluded, polymorphisms featuring different packing motifs of the same molecular structures provide an ideal platform for revealing the influence of solid-state packing. Herein, we have calculated the E_b values in three different cystal phases of a representative acceptor–donor–acceptor molecular acceptor (IDIC) by the self-consistent quantum mechanics/embedded charge approach. The results show that the differences of mere molecular packing modes can result in a substantial change in E_b of ≤50%, in the range of 0.21–0.34 eV among the three IDIC crystal phases. Moreover, a higher backbone packing dimensionality is found to be beneficial for obtaining a smaller E_b. This indicates that polymorph engineering is an effective way to reduce E_b toward low-energy-loss organic solar cells.

中文翻译：

有机光伏小分子受体多晶型的激子结合能的有效调节。

有机太阳能电池的操作机理和能量损失基本上由有机活性材料的激子结合能（E _b）确定。因为排除了化学修饰的因素，所以具有相同分子结构的不同堆积基序的多态性为揭示固态堆积的影响提供了理想的平台。本文中，我们通过自洽量子力学/嵌入式电荷方法计算了代表性受体-供体-受体分子受体（IDIC）在三个不同囊性期的E _b值。结果表明，仅分子堆积模式的差异可导致E _b的实质变化。在三个IDIC晶相之间，≤50％的值在0.21-0.34 eV的范围内。此外，发现较高的骨架填充尺寸有利于获得较小的E _b。这表明多晶型工程是降低E _b的低能量损耗有机太阳能电池的有效途径。

更新日期：2020-12-03

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