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首页> 外文期刊>International Journal of Quantum Chemistry >Interface configuration effects on excitation, exciton dissociation, and charge recombination in organic photovoltaic heterojunction
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Interface configuration effects on excitation, exciton dissociation, and charge recombination in organic photovoltaic heterojunction

机译：接口配置效果对有机光伏异质结中的激发，激子解离和电荷重组

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摘要

The morphology of donor-acceptor heterojunction interface significantly affects the electron/hole processes in organic solar cells, including charge transfer (CT), exciton dissociation (ED), and charge recombination (CR). Here, to investigate interface molecular configuration effects, the donor-acceptor complexes with face-on, edge-on, and end-on configurations were constructed as model systems for the p-SIDT(FBTTh2)(2)/C-60 heterojunction. The geometries, electronic structures, and excitation properties of monomers and the complexes with three configurations were studied based on density functional theory (DFT) and time-dependent DFT calculations with optimally tuned range separation parameters and solid polarization effects. In terms of Marcus theory, the rate constants of ED and CR processes were analyzed. The results show that most of the excited states for p-SIDT(FBTTh2)(2) exhibit an intramolecular CT character, and the similarity of the excitation characters (CT and local excitation) and energies among three complexes with different configurations indicate that the electronic structure and excitation properties are insensitive to the interfacial molecular configurations. However, the rates of ED and CR processes heavily depend on it. These results underline the importance of controlling molecular configuration and then the morphology at the heterojunction interface in organic solar cells.
机译：供体 - 受体异质结界面的形态显着地影响有机太阳能电池中的电子/空穴过程，包括电荷转移（CT），激子解离（ED）和电荷重组（Cr）。这里，为了研究界面分子配置效应，构建了具有面对面，边缘和结束配置的供体 - 受体复合物作为P-SIDT（FBTTH2）（2）/ C-60异质结的模型系统。基于密度泛函理论（DFT）和时间依赖性DFT计算，研究了单体，电子结构和具有三种配置的复合物的络合物，具有最佳调整范围分离参数和固体偏振效应。就马库斯理论而言，分析了ED和CR过程的速率常数。结果表明，P-SIDT（FBTTH2）（2）的大多数激发态都表现出分子内CT特征，以及激励字符（CT和局部激励）的相似性和具有不同配置的三个复合物中的能量表明电子结构和激发性能对界面分子配置不敏感。然而，ED和CR流程的速率大量取决于它。这些结果强调了控制分子配置的重要性，然后强调了有机太阳能电池中异质结界面的形态。

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