Modeling of Spatially Correlated Energetic Disorder in Organic Semiconductors

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• 作者：Pascal Kordt ; Denis Andrienko
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：January 12, 2016
• 年：2016
• 卷：12
• 期：1
• 页码：36-40
• 全文大小：332K
• ISSN：1549-9626

文摘

Mesoscale modeling of organic semiconductors relies on solving an appropriately parametrized master equation. Essential ingredients of the parametrization are site energies (driving forces), which enter the charge transfer rate between pairs of neighboring molecules. Site energies are often Gaussian-distributed and are spatially correlated. Here, we propose an algorithm that generates these energies with a given Gaussian distribution and spatial correlation function. The method is tested on an amorphous organic semiconductor, DPBIC, illustrating that the accurate description of correlations is essential for the quantitative modeling of charge transport in amorphous mesophases.