Modeling of Spatially Correlated Energetic Disorder in Organic Semiconductors
Modeling of Spatially Correlated Energetic Disorder in Organic Semiconductors
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DOI：
10.1021/acs.jctc.5b00764
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发表时间：
2016-01-01
影响因子：
5.5
通讯作者：
Andrienko, Denis
中科院分区：
文献类型：
--
作者：
Kordt, Pascal;Andrienko, Denis
有机半导体的中尺度模拟依赖于求解一个适当的参数化主方程。参数化的基本成分是位能（驱动力），它进入相邻分子对之间的电荷转移速率。位能通常是高斯分布的，并且是空间相关的。在这里，我们提出了一个算法，以给定的高斯分布和空间相关函数产生这些能量。该方法在非晶有机半导体DPBIC上进行了测试，结果表明，准确描述相关关系对于非晶中间相电荷输运的定量建模至关重要。
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.