Fullerene derivatives with oligoethylene-glycol side chains: an investigation on the origin of their outstanding transport properties.
Fullerene derivatives with oligoethylene-glycol side chains: an investigation on the origin of their outstanding transport properties.
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DOI：
10.1039/d1tc02753k
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发表时间：
2021-11-25
期刊：
影响因子：
--
通讯作者：
Portale G
中科院分区：
文献类型：
--
作者：
Dong J;Sami S;Balazs DM;Alessandri R;Jahani F;Qiu L;Marrink SJ;Havenith RWA;Hummelen JC;Loi MA;Portale G
多年来，富勒烯衍生物一直是有机电子和光电子学的主要n型材料。近年来，乙二醇侧链功能化的富勒烯衍生物表现出了许多重要的性质，如介电常数的提高、易于掺杂和自组装能力的增强等。在这里，我们已经准备了场效应晶体管使用一系列的这些富勒烯衍生物配备EG侧链的不同长度。运输数据显示了增加EG侧链的有益效果。为了了解材料性质，通过将X射线数据与分子动力学（MD）模拟相结合，实现了这些富勒烯衍生物的完整结构确定。传输性能的增加与扩展的层状结构的形成、有效的分子堆积和微晶排列的增加相匹配。层状结构由导电层组成，包含接近1 nm间距的紧密堆积的C60球，这些球由明确定义的EG层分开，其中EG链相当张开，其链方向几乎垂直于层法线。这种层状结构看起来高度有序，并且与薄膜结构中平行于基底取向的C60平面高度对齐。薄膜内部的有序度随着EG链长的增加而增加，使系统的迁移率高达0.053 cm 2 V−1 s−1。我们的工作阐明了这些有趣的半导体有机分子的结构，并表明X射线结构分析和MD模拟的协同使用是一个强大的工具，以确定用于光电应用的有机薄膜的结构。X射线散射和分子动力学模拟的协同使用揭示了具有低聚乙二醇侧链的[60]富勒烯衍生物的结构-性质关系。
For many years, fullerene derivatives have been the main n-type material of organic electronics and optoelectronics. Recently, fullerene derivatives functionalized with ethylene glycol (EG) side chains have been showing important properties such as enhanced dielectric constants, facile doping and enhanced self-assembly capabilities. Here, we have prepared field-effect transistors using a series of these fullerene derivatives equipped with EG side chains of different lengths. Transport data show the beneficial effect of increasing the EG side chain. In order to understand the material properties, full structural determination of these fullerene derivatives has been achieved by coupling the X-ray data with molecular dynamics (MD) simulations. The increase in transport properties is paired with the formation of extended layered structures, efficient molecular packing and an increase in the crystallite alignment. The layer-like structure is composed of conducting layers, containing of closely packed C60 balls approaching the inter-distance of 1 nm, that are separated by well-defined EG layers, where the EG chains are rather splayed with the chain direction almost perpendicular to the layer normal. Such a layered structure appears highly ordered and highly aligned with the C60 planes oriented parallel to the substrate in the thin film configuration. The order inside the thin film increases with the EG chain length, allowing the systems to achieve mobilities as high as 0.053 cm2 V−1 s−1. Our work elucidates the structure of these interesting semiconducting organic molecules and shows that the synergistic use of X-ray structural analysis and MD simulations is a powerful tool to identify the structure of thin organic films for optoelectronic applications. The synergistic use of X-ray scattering and molecular dynamics simulations reveals the structure–property relationships of [60]fullerene derivatives with oligoethylene–glycol side chains.
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