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主链区域化学对n型掺杂供体-受体聚合物的电导率、电荷密度和极化子结构的影响

Effect of Backbone Regiochemistry on Conductivity, Charge Density, and Polaron Structure of n-Doped Donor-Acceptor Polymers.

作者信息

Wang Suhao, Fazzi Daniele, Puttisong Yuttapoom, Jafari Mohammad J, Chen Zhihua, Ederth Thomas, Andreasen Jens W, Chen Weimin M, Facchetti Antonio, Fabiano Simone

机构信息

Laboratory of Organic Electronics, Department of Science and Technology, Linköping University, SE-60174 Norrköping, Sweden.

Institut für Physikalische Chemie, Department Chemie, Universität zu Köln, Luxemburger Str. 116, D-50939 Köln, Germany.

出版信息

Chem Mater. 2019 May 14;31(9):3395-3406. doi: 10.1021/acs.chemmater.9b00558. Epub 2019 Apr 11.

DOI:10.1021/acs.chemmater.9b00558
PMID:31296974
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6613787/
Abstract

We investigated the influence of backbone regiochemistry on the conductivity, charge density, and polaron structure in the widely studied n-doped donor-acceptor polymer poly[,'-bis(2-octyldodecyl)-1,4,5,8-naphthalenediimide-2,6-diyl]--5,5'-(2,2'-bithiophene) [P(NDI2OD-T2)]. In contrast to classic semicrystalline polymers such as poly(3-hexylthiophene) (P3HT), the regioirregular (RI) structure of the naphthalenediimide (NDI)-bithiophene (T2) backbone does not alter the intramolecular steric demand of the chain versus the regioregular (RR) polymer, yielding RI-P(NDI2OD-T2) with similar energetics and optical features as its RR counterpart. By combining the electrical, UV-vis/infrared, X-ray diffraction, and electron paramagnetic resonance data and density functional theory calculations, we quantitatively characterized the conductivity, aggregation, crystallinity, and charge density, and simulated the polaron structures, molecular vibrations, and spin density distribution of RR-/RI-P(NDI2OD-T2). Importantly, we observed that RI-P(NDI2OD-T2) can be doped to a greater extent compared to its RR counterpart. This finding is remarkable and contrasts benchmark P3HT, allowing us to uniquely study the role of regiochemistry on the charge-transport properties of n-doped donor-acceptor polymers.

摘要

我们研究了主链区域化学对广泛研究的n型掺杂供体-受体聚合物聚[2,6-双(2-辛基十二烷基)-1,4,5,8-萘二亚胺-2,6-二基]-5,5'-(2,2'-联噻吩)[P(NDI2OD-T2)]的电导率、电荷密度和极化子结构的影响。与经典的半结晶聚合物如聚(3-己基噻吩)(P3HT)不同，萘二亚胺(NDI)-联噻吩(T2)主链的区域不规则(RI)结构与区域规整(RR)聚合物相比，不会改变链的分子内空间需求，从而产生了具有与其RR对应物相似的能量和光学特征的RI-P(NDI2OD-T2)。通过结合电学、紫外可见/红外、X射线衍射和电子顺磁共振数据以及密度泛函理论计算，我们定量地表征了电导率、聚集、结晶度和电荷密度，并模拟了RR-/RI-P(NDI2OD-T2)的极化子结构、分子振动和自旋密度分布。重要的是，我们观察到RI-P(NDI2OD-T2)与其RR对应物相比可以被更大程度地掺杂。这一发现很显著，与基准P3HT形成对比，使我们能够独特地研究区域化学对n型掺杂供体-受体聚合物电荷传输性能的作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/ca76d191b4ca/cm-2019-00558m_0008.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/b648d0518c8f/cm-2019-00558m_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/ca76d191b4ca/cm-2019-00558m_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/5e6c8bfe1e18/cm-2019-00558m_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/46fcaff54402/cm-2019-00558m_0002.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/09eeb6ea1b6f/cm-2019-00558m_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/850580ba8a29/cm-2019-00558m_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/c1fca97541b6/cm-2019-00558m_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/b648d0518c8f/cm-2019-00558m_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1fb7/6613787/ca76d191b4ca/cm-2019-00558m_0008.jpg

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