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Published in:
2012 | OriginalPaper | Chapter
5. Outlook
Authors : Zhigang Shuai, Linjun Wang, Chenchen Song
Published in: Theory of Charge Transport in Carbon Electronic Materials
Publisher: Springer Berlin Heidelberg
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Abstract
Modeling the charge transport in organic materials is a formidable task due to the complexity in dealing with various scattering mechanisms, which is intrinsically a many-body problem [1]. In this book, we present three approaches, namely, the localized hopping model, the extended band model, and the polaron model, to compute the mobility for organic and carbon materials at the first-principles level. We show that we indeed achieved some successes in, for instance, predicting the intrinsic mobility values from given materials structures, or in rationalizing the structure–property relationship.