Theoretically rational designs of transport organic semiconductors based on heteroacenes

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

*此作品的通讯作者

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2 引用 (Scopus)

摘要

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.

源语言英语
页(从-至)1005-1010
页数6
期刊Chinese Journal of Chemistry
26
6
DOI
出版状态已出版 - 6月 2008

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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