Anisotropic charge carrier transport of optoelectronic functional selenium‐containing organic semiconductor materials,Journal of Computational Chemistry

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Anisotropic charge carrier transport of optoelectronic functional selenium‐containing organic semiconductor materials
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-01-11 , DOI: 10.1002/jcc.26145
Daoyuan Zheng _{1,

2} , Yurong Guo ₃ , Mingxing Zhang ₃ , Xia Feng ₃ , Lina Zhu ₃ , Lijuan Qiu ₃ , Xiaoning Jin ₃ , Guangjiu Zhao _{2,

3}

Affiliation

Organic semiconductors (OSCs) materials are currently under intense investigation because of their potential applications such as organic field‐effect transistors, organic photovoltaic devices, and organic light‐emitting diodes. Inspired by the selenization strategy can promote anisotropic charge carrier migration, and selenium‐containing compounds have been proved to be promising materials as OSCs both for hole and electron transfer. Herein, we now explore the anisotropic transport properties of the series of selenium‐containing compounds. For the compound containing SeSe bond, the SeSe bond will break when attaching an electron, thus those compounds cannot act as n‐type OSCs. About the different isomer compounds with conjugated structure, the charge transfer will be affected by the stacking of the conjugated structures. The analysis of chemical structure and charge transfer property indicates that Se‐containing materials are promising high‐performance OSCs and might be used as p‐type, n‐type, or ambipolar OSCs. Furthermore, the symmetry of the selenium‐containing OSCs will affect the type of OSCs. In addition, there is no direct relationship between the R groups with their performance, whether it or not as p‐type OSCs or n‐types. This work demonstrates the relationship between the optoelectronic function and structure of selenium‐containing OSCs materials and hence paves the way to design and improve optoelectronic function of OSCs materials.

中文翻译：

光电功能含硒有机半导体材料的各向异性电荷载流子传输

有机半导体（OSCs）材料由于其潜在的应用，如有机场效应晶体管、有机光伏器件和有机发光二极管，目前正受到广泛研究。受硒化策略的启发，可以促进各向异性电荷载流子迁移，含硒化合物已被证明是用于空穴和电子转移的有前途的 OSC 材料。在这里，我们现在探索一系列含硒化合物的各向异性输运特性。对于含有 SeSe 键的化合物，SeSe 键在连接电子时会断裂，因此这些化合物不能作为 n 型 OSC。对于具有共轭结构的不同异构体化合物，电荷转移会受到共轭结构堆叠的影响。化学结构和电荷转移特性的分析表明，含硒材料是有前途的高性能 OSC，可用作 p 型、n 型或双极性 OSC。此外，含硒 OSCs 的对称性会影响 OSCs 的类型。此外，R 基团与其性能之间没有直接关系，无论是作为 p 型 OSC 还是 n 型。这项工作证明了含硒 OSCs 材料的光电功能与结构之间的关系，从而为设计和改进 OSCs 材料的光电功能铺平了道路。含硒 OSCs 的对称性会影响 OSCs 的类型。此外，R 基团与其性能之间没有直接关系，无论是作为 p 型 OSC 还是 n 型。这项工作证明了含硒 OSCs 材料的光电功能与结构之间的关系，从而为设计和改进 OSCs 材料的光电功能铺平了道路。含硒 OSCs 的对称性会影响 OSCs 的类型。此外，R 基团与其性能之间没有直接关系，无论是作为 p 型 OSC 还是 n 型。这项工作证明了含硒 OSCs 材料的光电功能与结构之间的关系，从而为设计和改进 OSCs 材料的光电功能铺平了道路。

更新日期：2020-01-11

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