Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, People's Republic of China.
Chem Soc Rev. 2010 Feb;39(2):423-34. doi: 10.1039/b816406c. Epub 2009 Oct 14.
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.
电荷载流子迁移率是有机电子器件的核心。电子和核运动之间的强耦合导致了电荷输运的理论描述变得复杂，这对理解和计算设计输运有机材料提出了重大挑战。本综述介绍了在第一性原理水平上评估有机分子半导体中载流子迁移率的计算工具的最新进展，并概述了一些用于设计具有高迁移率的有机材料的合理分子设计策略。
