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Effect of static external electric field on bulk and interfaces in organic solar cell systems: A density-functional-theory-based study
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.4 ) Pub Date : 2021-02-07 , DOI: 10.1016/j.saa.2021.119565
Debkumar Rana , Arnulf Materny

In this work, a detailed comparison of optical and electronic properties in bulk and interfaces of well-known organic semiconductor systems in presence of an external electric field is reported. We have used density functional theory (DFT) to model organic solar cell systems. The study promotes a deeper understanding of the connection between the chemical structures and the optical and electronic properties in the well-known organic solar cell systems based on thiophene and fullerene polymers. We have performed a vibration-mode analysis by simulating Raman spectra in presence of external electric fields. Time-dependent DFT has been used to investigate the effect of an external electric field on excited state properties. The charge-transfer rate controlled by the external electric field has been quantitatively extracted using the simulated excited state dipole moment, Gibbs free energy, and Marcus theory. Our results provide a detailed characterization of the effect of the external electric field on the neat polymers (bulk) and on the donor-acceptor heterojunctions (interfaces) in organic solar cell systems. This theoretical approach not only helps to understand the effect of an external field on bulk and interfaces in organic semiconductors, but it also supports the design of novel devices.



中文翻译:

静态外部电场对有机太阳能电池系统的体积和界面的影响:基于密度泛函理论的研究

在这项工作中,报道了在存在外部电场的情况下,熟知的有机半导体系统的本体和界面的光学和电子特性的详细比较。我们已经使用密度泛函理论(DFT)对有机太阳能电池系统进行建模。该研究促进了对基于噻吩和富勒烯聚合物的著名有机太阳能电池系统中化学结构与光学和电子性质之间的联系的更深入的了解。我们通过在存在外部电场的情况下模拟拉曼光谱进行了振动模式分析。随时间变化的DFT已用于研究外部电场对激发态特性的影响。使用模拟的激发态偶极矩,吉布斯自由能和马库斯(Marcus)理论定量提取了由外部电场控制的电荷转移速率。我们的结果详细描述了外部电场对纯聚合物(本体)和有机太阳能电池系统中供体-受体异质结(界面)的影响。这种理论方法不仅有助于了解外部场对有机半导体的体和界面的影响,而且还支持新颖器件的设计。

更新日期:2021-02-23
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