title: Computational methods for design of organic materials with high charge mobility.
abstract: 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.
authors.affiliation: 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.
authors.forename: Linjun
authors.initials: L
authors.lastname: Wang
authors.forename: Guangjun
authors.initials: G
authors.lastname: Nan
authors.forename: Xiaodi
authors.initials: X
authors.lastname: Yang
authors.forename: Qian
authors.initials: Q
authors.lastname: Peng
authors.forename: Qikai
authors.initials: Q
authors.lastname: Li
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Shuai