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Polymer-Assisted Single Crystal Engineering of Organic Semiconductors To Alter Electron Transport.

Haixiao XuYecheng ZhouJing ZhangJianqun JinGuangfeng LiuYongxin LiRakesh GangulyLi HuangWei XuDao-Ben ZhuWei HuangShanqing Zhang
Published in: ACS applied materials & interfaces (2018)
A new crystal phase of a naphthalenediimide derivative (α-DPNDI) has been prepared via a facial polymer-assisted method. The stacking pattern of DPNDI can be tailored from the known one-dimensional (1D) ribbon (β phase) to a novel two-dimensional (2D) plate (α phase) through the assistance from polymers. We believe that the presence of polymers during crystal growth is likely to weaken the direct π-π interactions and favor side-to-side C-H-π contacts. Furthermore, β phase architecture shows electron mobility higher than that of the α phase in the single-crystal-based OFET. Theoretical calculations not only confirm that β-DPNDI has an electron transport performance better than that of the α phase but also indicate that the α phase crystal displays 2D transport while the β phase possesses 1D transport. Our results clearly suggest that polymer-assisted crystal engineering should be a promising approach to alter the electronic properties of organic semiconductors.
Keyphrases
  • molecular dynamics simulations
  • solar cells
  • monte carlo