Zhu Lingyun, Yang Chen, Yi Yuanping, Wei Zhixiang
CAS Key Laboratory of Nanosystem and Hierarchical Fabrication, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Beijing 100190, China.
Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
J Phys Chem Lett. 2020 Dec 3;11(23):10227-10232. doi: 10.1021/acs.jpclett.0c03260. Epub 2020 Nov 18.
The operation mechanisms and energy losses for organic solar cells are essentially determined by the exciton binding energies () 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 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 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 . This indicates that polymorph engineering is an effective way to reduce toward low-energy-loss organic solar cells.
有机太阳能电池的运行机制和能量损失本质上由有机活性材料的激子结合能（）决定。由于化学修饰因素被排除，具有相同分子结构不同堆积模式的多晶型为揭示固态堆积的影响提供了理想平台。在此，我们通过自洽量子力学/嵌入电荷方法计算了代表性受体-供体-受体分子受体（IDIC）的三种不同晶体相中的值。结果表明，仅仅分子堆积模式的差异就能导致在三种IDIC晶体相中在0.21 - 0.34 eV范围内的大幅变化，变化幅度≤50%。此外，发现更高的主链堆积维度有利于获得更小的值。这表明多晶型工程是朝着低能量损失有机太阳能电池降低值的有效方法。
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