title: Understanding the charge transport and polarities in organic donor-acceptor mixed-stack crystals: molecular insights from the super-exchange couplings.
abstract: Charge transport and polarity in organic D-A mixed-stack crystals are examined in terms of super-exchange electronic couplings. When the super-exchange coupling is dominated by the interaction between donor HOMO and acceptor LUMO, ambipolar transport is achieved. Otherwise, involvement of other bridge orbitals can lead to unbalanced, even to unipolar transport in a special case that the HOMO-LUMO interaction vanishes.
authors: Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China.
authors: Hua
authors: H
authors: Geng
authors: Xiaoyan
authors: X
authors: Zheng
authors: Zhigang
authors: Z
authors: Shuai
authors: Lingyun
authors: L
authors: Zhu
authors: Yuanping
authors: Y
authors: Yi
keywords: charge polarities; charge transport; organic D-A cocrystals; super-exchange couplings