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Morphology of a self-doped conducting oligomer for green energy applications
Nanoscale ( IF 5.8 ) Pub Date : 2017-09-04 00:00:00 , DOI: 10.1039/c7nr04617k Juan Felipe Franco-Gonzalez 1, 2, 3, 4 , Eleni Pavlopoulou 5, 6, 7, 8, 9 , Eleni Stavrinidou 1, 2, 3, 4 , Roger Gabrielsson 1, 2, 3, 4 , Daniel T. Simon 1, 2, 3, 4 , Magnus Berggren 1, 2, 3, 4 , Igor V. Zozoulenko 1, 2, 3, 4
Nanoscale ( IF 5.8 ) Pub Date : 2017-09-04 00:00:00 , DOI: 10.1039/c7nr04617k Juan Felipe Franco-Gonzalez 1, 2, 3, 4 , Eleni Pavlopoulou 5, 6, 7, 8, 9 , Eleni Stavrinidou 1, 2, 3, 4 , Roger Gabrielsson 1, 2, 3, 4 , Daniel T. Simon 1, 2, 3, 4 , Magnus Berggren 1, 2, 3, 4 , Igor V. Zozoulenko 1, 2, 3, 4
Affiliation
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A recently synthesized self-doped conducting oligomer, salt of bis[3,4-ethylenedioxythiophene]3thiophene butyric acid, ETE-S, is a novel promising material for green energy applications. Recently, it has been demonstrated that it can polymerize in vivo, in plant systems, leading to a formation of long-range conducting wires, charge storage and supercapacitive behaviour of living plants. Here we investigate the morphology of ETE-S combining the experimental characterisation using Grazing Incidence Wide Angle X-ray Scattering (GIWAXS) and atomistic molecular dynamics (MD) simulations. The GIWAXS measurements reveal a formation of small crystallites consisting of π–π stacked oligomers (with the staking distance 3.5 Å) that are further organized in h00 lamellae. These experimental results are confirmed by MD calculations, where we calculated the X-ray diffraction pattern and the radial distribution function for the distance between ETE-S chains. Our MD simulations also demonstrate the formation of the percolative paths for charge carriers that extend throughout the whole structure, despite the fact that the oligomers are short (6–9 rings) and crystallites are thin along the π–π stacking direction, consisting of only two or three π–π stacked oligomers. The existence of the percolative paths explains the previously observed high conductivity in in vivo polymerized ETE-S. We also explored the geometrical conformation of ETE-S oligomers and the bending of their aliphatic chains as a function of the oligomer lengths.
中文翻译：
用于绿色能源应用的自掺杂导电低聚物的形态
最近合成的自掺杂导电低聚物，双[3,4-乙撑二氧噻吩] 3噻吩丁酸的盐，ETE-S，是一种新型的有前途的绿色能源应用材料。最近，已经证明它可以在植物系统中在体内聚合，导致长距离导线的形成，电荷存储和活植物的超电容行为。在这里，我们研究结合使用掠入射宽角X射线散射（GIWAXS）和原子分子动力学（MD）模拟的实验表征ETE-S的形态。GIWAXS测量揭示了由π–π堆叠低聚物（放样距离为3.5Å）组成的小微晶的形成，这些微晶在h中进一步组织00薄片。这些实验结果通过MD计算得到了证实，其中MD计算了ETE-S链之间的距离的X射线衍射图和径向分布函数。我们的MD模拟也证明了电荷载流子在整个结构中延伸的渗流路径的形成，尽管低聚物沿π-π堆积方向短（6–9个环）且微晶却很薄，仅包括两个或三个π–π堆叠低聚物。渗流路径的存在解释了先前在体内聚合的ETE-S中观察到的高电导率。我们还探讨了ETE-S低聚物的几何构型及其脂族链的弯曲与低聚物长度的关系。
更新日期：2017-09-21
中文翻译：
用于绿色能源应用的自掺杂导电低聚物的形态
最近合成的自掺杂导电低聚物，双[3,4-乙撑二氧噻吩] 3噻吩丁酸的盐，ETE-S，是一种新型的有前途的绿色能源应用材料。最近，已经证明它可以在植物系统中在体内聚合，导致长距离导线的形成，电荷存储和活植物的超电容行为。在这里，我们研究结合使用掠入射宽角X射线散射（GIWAXS）和原子分子动力学（MD）模拟的实验表征ETE-S的形态。GIWAXS测量揭示了由π–π堆叠低聚物（放样距离为3.5Å）组成的小微晶的形成，这些微晶在h中进一步组织00薄片。这些实验结果通过MD计算得到了证实，其中MD计算了ETE-S链之间的距离的X射线衍射图和径向分布函数。我们的MD模拟也证明了电荷载流子在整个结构中延伸的渗流路径的形成，尽管低聚物沿π-π堆积方向短（6–9个环）且微晶却很薄，仅包括两个或三个π–π堆叠低聚物。渗流路径的存在解释了先前在体内聚合的ETE-S中观察到的高电导率。我们还探讨了ETE-S低聚物的几何构型及其脂族链的弯曲与低聚物长度的关系。
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