First-principles investigation of anistropic hole mobilities in organic semiconductors.
نویسندگان
چکیده
We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus-Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment.
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ورودعنوان ژورنال:
- The journal of physical chemistry. B
دوره 113 26 شماره
صفحات -
تاریخ انتشار 2009