n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors
n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors
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DOI：
10.1021/jp101040r
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发表时间：
2010-04-29
影响因子：
3.3
通讯作者：
Negri, Fabrizia
中科院分区：
文献类型：
--
作者：
Di Donato, Eugenio;Fornari, Rocco P.;Negri, Fabrizia
分子内和分子间的电荷输运参数进行了量子化学评估的三个氟化衍生物的？？酰亚胺（PBI）半导体，其中两个功能扭曲的PBI核心。电荷转移率计算内的Marcus-Levich-Jortner形式主义，包括一个单一的有效模式处理的量子力学和注入的动力学蒙特卡罗计划中传播的晶体中的载流子，并估计在室温下的电荷迁移率。计算出的迁移率的相对顺序与观察到的趋势一致，最大的迁移率计算为平面PBI衍生物。有人建议，热诱导的无序效应应大大有助于观察到的大流动性的平面PBI衍生物，而延迟效应引起的交替缓慢和快速跳跃沿着π堆叠PBI列的存在是负责两个扭曲的衍生物的较低的迁移率。计算出的参数揭示了分子内和分子间的电荷载流子在这些有机半导体中的传播的贡献之间的微妙的相互作用，并可能指导更有效的架构的设计。
The intramolecular and intermolecular charge transport parameters are evaluated quantum chemically for three fluorinated derivatives of perylene bisimide (PBI) semiconductors, two of which feature a twisted PBI core. Charge transfer rates are computed within the Marcus-Levich-Jortner formalism including a single effective mode treated quantum mechanically and are injected in a kinetic Monte Carlo scheme to propagate the charge carrier in the crystal and to estimate charge mobilities at room temperature. The relative order of computed mobilities agrees with the observed trend, and the largest mobility is computed for the planar PBI derivative. It is suggested that thermally induced disorder effects should contribute considerably to the observed large mobility of the planar PBI derivative, while a retardation effect induced by the presence of alternating slow and fast jumps along pi-stacked PBI columns is responsible for the lower mobilities of the two twisted derivatives. The computed parameters reveal the subtle interplay between intramolecular and intermolecular contributions to the charge carrier propagation in these organic semiconductors and may guide the design of more efficient architectures.