Subject Area物理化学
Mobility Anisotropic Function in Organic Semiconductors Based on Marcus theory
Wen SH(温书豪); Li A(李安); JunlingSong; Deng WQ(邓伟侨); Han KL(韩克利); WilliamA.GoddardIII; William A. Goddard III
Conference NameThe X International Workshop on Quantum Reactive Scattering
Conference Date2009-6-6
Conference Place中国
Funding Organization第十届国际量子反应散射会议
AbstractWe report a first-principle based simulation model (combining Quantum Mechanics calculations with Marcus theory) that provides a mobility orientation function establishing the quantitative relationship between angular-resolution anisotropic mobilities and molecular packing architecture parameters (r, θ and γ) and underlying electronic properties (electronic coupling V and reorganization energies λ) of organic materials. 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 experiments.
Document Type会议论文
Corresponding AuthorDeng WQ(邓伟侨); Han KL(韩克利); William A. Goddard III
Recommended Citation
GB/T 7714
Wen SH,Li A,JunlingSong,et al. Mobility Anisotropic Function in Organic Semiconductors Based on Marcus theory[C],2009:72/1.
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