Theoretically rational designs of transport organic semiconductors based on heteroacenes

Yuan Hang He, Ren Jie Hui, Yuan Ping Yi, Zhi Gang Shuai*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

A Marcus electron transfer theory coupled with an incoherent polaron hopping and charge diffusion model in combining with first-principle quantum chemistry calculation was applied to investigating the effects of heteroatom on the intermolecular charge transfer rate for a series of heteroacene molecules. The influences of intermolecular packing and charge reorganization energy were discussed. It was found that the sulphur and nitrogen substituted heteroacenes were intrinsically hole-transporting materials due to the reduced hole reorganization energy and the enhanced overlap between HOMOs. For the oxygen-substituted heteroacene, it was found that both the electronic couplings and the reorganization energies for holes and electrons were comparative, indicating the application potential of ambipolar devices. Most interestingly, for the boron-substituted heteroacenes, theoretical calculations predicted a promising electron-transport material, which is rare for organic materials. These findings provide insights into rationally designing organic semiconductors with specific properties.

Original languageEnglish
Pages (from-to)1005-1010
Number of pages6
JournalChinese Journal of Chemistry
Volume26
Issue number6
DOIs
Publication statusPublished - Jun 2008

Keywords

  • Charge transfer
  • Organic field-effect transistor
  • Theoretical design of transport material

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He, Y. H., Hui, R. J., Yi, Y. P., & Shuai, Z. G. (2008). Theoretically rational designs of transport organic semiconductors based on heteroacenes. Chinese Journal of Chemistry, 26(6), 1005-1010. https://doi.org/10.1002/cjoc.200890179