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首页> 外文期刊>Journal of Materials Chemistry, A. Materials for energy and sustainability >Electronic and optical properties of -bridged perylenediimide derivatives: the role of -bridges
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Electronic and optical properties of -bridged perylenediimide derivatives: the role of -bridges

机译：- 脆弱的Ber红细酰亚胺衍生物的电子和光学性质： - 脆果的作用

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摘要

Constructing twisted molecular structures by linking multiple perylenediimide (PDI) units through a -bridge has been recognized as an effective way to tune the active layer (phase separation) morphologies for PDI-based organic solar cells. But in the meantime, the introduced electron transfer between intramolecular PDI units will influence the exciton dissociation and electron transport properties of the devices. Herein, we have investigated the impact of -bridge modes, including different bridge units and linking positions, on the electronic and optical properties of representative dimeric PDI derivatives by density functional theory (DFT) calculations. The calculated results point to that the intramolecular electron transfer is mainly controlled by super-exchange mechanism for the PDI--PDI dimeric derivatives. The super-exchange coupling is determined by the dihedral angle and energy level alignment between the -bridge and PDI units as well as the electron density of the lowest unoccupied molecular orbital (LUMO) on the linkage site of PDI. Compared with the ortho position, the bay position of PDI possesses higher LUMO density and smaller dihedral angle when linking with the -bridge, leading to stronger electronic coupling. Moreover, after the -bridge is changed from benzene to triazine, the resultant smaller energy difference between the LUMOs of -bridge and PDI will significantly enhance the super-exchange coupling. In addition, time-dependent DFT calculations show that the optical absorption spectra can be greatly modulated by the different -bridge modes.
机译：通过将多个Betyleeni酰亚胺（PDI）单元连接通过桥接来构建扭曲的分子结构已被认为是对PDI基有机太阳能电池的有效层（相分离）形态的有效方法。但是，与此同时，分子内PDI单元之​​间的引入电子传递将影响器件的激子解离和电子传输性能。在此，我们研究了通过密度泛函理论（DFT）计算的代表性二聚体PDI衍生物的电子和光学特性的桥梁模式的影响，包括不同的桥接单元和连接位置。计算结果指向分子内电子转移主要由PDI - PDI二聚体衍生物的超交换机制控制。超交换耦合由桥梁和PDI单元之​​间的二向角度和能级对准确定，以及PDI的连杆位点上最低未占用的分子轨道（LumO）的电子密度。与Ortho位置相比，PDI的托架位置在与桥接连接时具有更高的LUMO密度和较小的二角形角度，导致电子耦合更强。此外，在从苯从苯到三嗪改变之后， - 桥梁和PDI的所得较小的能量差将显着提高超交换耦合。另外，时间依赖性DFT计算表明，光学吸收光谱可以由不同的桥梁模式大大调制。

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    Guo Yuan; Han Guangchao; Tu Zeyi; Yi Yuanping;

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    Chinese Acad Sci CAS Res Educ Ctr Excellence Mol Sci Inst Chem Being Natl Lab Mol Sci CAS Key Lab Organ Solids Beijing 100190 Peoples R China;

    Chinese Acad Sci CAS Res Educ Ctr Excellence Mol Sci Inst Chem Being Natl Lab Mol Sci CAS Key Lab Organ Solids Beijing 100190 Peoples R China;

    Chinese Acad Sci CAS Res Educ Ctr Excellence Mol Sci Inst Chem Being Natl Lab Mol Sci CAS Key Lab Organ Solids Beijing 100190 Peoples R China;

    Chinese Acad Sci CAS Res Educ Ctr Excellence Mol Sci Inst Chem Being Natl Lab Mol Sci CAS Key Lab Organ Solids Beijing 100190 Peoples R China;

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  • 正文语种 eng
  • 中图分类 工程材料学;
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