Comparison of different rate constant expressions for the prediction of charge and energy transport in oligoacenes
Comparison of different rate constant expressions for the prediction of charge and energy transport in oligoacenes
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DOI：
10.1002/wcms.1273
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发表时间：
2016-11
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影响因子：
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通讯作者：
V. Stehr;R. Fink;Maxim Tafipolski;C. Deibel;B. Engels
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文献类型：
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作者：
V. Stehr;R. Fink;Maxim Tafipolski;C. Deibel;B. Engels
有机半导体中的电荷和激子输运对于各种光电应用至关重要。预测材料依赖的激子扩散长度和载流子迁移率是定制有机电子新材料的先决条件。在室温下，通常可以假设跳跃过程。在这项工作中，三个跳跃模型的基础上费米的黄金法则，但具有不同程度的近似光谱重叠的方法，马库斯理论，和Levich-Jortner理论进行了比较，用于计算的电荷载流子迁移率和激子扩散长度oligacenes，使用主方程方法和蒙特卡罗模拟。WIREs Comput Mol Sci 2016，6：694-720。doi：10.1002/wcms.1273
Charge and exciton transport in organic semiconductors is crucial for a variety of optoelectronic applications. The prediction of the material‐dependent exciton diffusion length and the charge carrier mobility is a prerequisite for tailoring new materials for organic electronics. At room temperature often a hopping process can be assumed. In this work, three hopping models based on Fermi's Golden rule but with different levels of approximation—the spectral overlap approach, the Marcus theory, and the Levich–Jortner theory—are compared for the calculation of charge carrier mobilities and exciton diffusion lengths for oligoacenes, using the master equation approach and Monte Carlo simulations. WIREs Comput Mol Sci 2016, 6:694–720. doi: 10.1002/wcms.1273