Isomeric Effect of Wide Bandgap Polymer Donors with High Crystallinity to Achieve Efficient Polymer Solar Cells,Macromolecular Rapid Communications

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Isomeric Effect of Wide Bandgap Polymer Donors with High Crystallinity to Achieve Efficient Polymer Solar Cells
Macromolecular Rapid Communications ( IF 4.2 ) Pub Date : 2020-10-21 , DOI: 10.1002/marc.202000454
Qian Xie ₁ , Yikun Liu ₁ , Xunfan Liao _{2,

3} , Yongjie Cui ₃ , Shaorong Huang ₁ , Lei Hu ₁ , Qiannan He ₁ , Lie Chen ₁ , Yiwang Chen _{1,

2}

Affiliation

Two highly crystalline polymer donors (PBTz4T2C‐a, PBTz4T2C‐b) with isomers (4T2C‐a, 4T2C‐b) are synthesized and applied in polymer solar cells. The developed polymers possess proper energy levels and complementary absorption with an efficient electron acceptor IT2F. It is interesting that the photophysical properties, crystallinity, and active layer morphology characteristic can be significantly changed by just slightly regulating the substitution position of the carboxylate groups. A series of simulation calculations of the two isomers are conducted in the geometry and electronic properties to explore the difference induced by the position adjustment of carboxylate groups. The results decipher that 4T2C‐b moiety features much stronger intramolecular noncovalent S⋯O interactions compared to that of 4T2C‐a, implying a higher coplanarity and much stronger crystallinity, and leading to excessive phase separation in PBTz4T2C‐b:IT2F blend film. In contrast, PBTz4T2C‐a with 4T2C‐a moiety exhibits suitable crystallinity with a lower the highest occupied molecular orbital level, higher film absorption coefficient, and charge mobilities, resulting in a much higher power conversion efficiency of 11.02%. This research demonstrates that the molecular conformation is of great importance to be considered for developing high‐performance polymer donors.

中文翻译：

具有高结晶度的宽带隙聚合物给体的同构效应，以实现高效的聚合物太阳能电池

合成了两个具有异构体（4T2C-a，4T2C-b）的高度结晶的聚合物供体（PBTz4T2C-a，PBTz4T2C-b），并将其应用于聚合物太阳能电池。所开发的聚合物具有适当的能级和有效的电子受体IT2F的互补吸收。有趣的是，只需稍微调节羧酸酯基团的取代位置，就可以显着改变光物理性质，结晶度和活性层形态特征。对两种异构体的一系列模拟计算在几何形状和电子性质上进行，以探索由羧酸根基团位置调整引起的差异。结果表明，与4T2C-a相比，4T2C-b部分具有更强的分子内非共价S⋯O相互作用，意味着更高的共面性和更强的结晶度，并导致PBTz4T2C-b：IT2F共混膜中过度的相分离。相比之下，具有4T2C-a部分的PBTz4T2C-a具有合适的结晶度，具有更低的最高占据分子轨道能级，更高的薄膜吸收系数和电荷迁移率，因此功率转换效率高出11.02％。这项研究表明，分子构象对于开发高性能聚合物供体至关重要。导致功率转换效率高出11.02％。这项研究表明，分子构象对于开发高性能聚合物供体至关重要。导致功率转换效率高出11.02％。这项研究表明，分子构象对于开发高性能聚合物供体至关重要。

更新日期：2020-12-07

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