期刊
CHEMICAL SOCIETY REVIEWS
卷 39, 期 2, 页码 423-434出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b816406c
关键词
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资金
- Ministry of Science and Technology of China [2009CB623605, 2006CB806200, 2006CB0N0100]
- National Science of Foundation of China [20833004, 10425420]
Charge carrier mobility is at the center of organic electronic devices. The strong couplings between electrons and nuclear motions lead to complexities in theoretical description of charge transport, which pose a major challenge for the fundamental understanding and computational design of transport organic materials. This tutorial review describes recent progresses in developing computational tools to assess the carrier mobility in organic molecular semiconductors at the first-principles level. Some rational molecular design strategies for high mobility organic materials are outlined.
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