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Effects of crystal structures and intermolecular interactions on charge transport properties of organic semiconductors

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Abstract

In this study, the effects of the packing configuration and intermolecular interaction on the transport properties are investigated based on density functional theory. Molecular design from the standpoint of a quantum-chemical view is helpful to engender favorable molecular packing motifs. The transfer integral along the orientation with π–π overlap is much larger than other directions without π–π overlap, and the mobility along this orientation is higher than that along other directions. The intermolecular interaction analyses demonstrate that hydrogen bonds play a crucial role with strong electrostatic interactions in charge transfer. There will be a synergistic relationship when the π–π stacking and intermolecular interaction coexist in the same direction. It turns out that intermolecular interactions are responsible for charge transport, while π–π stacking interactions dominate donor–acceptor transport. Incorporating the understanding of the molecular packing motifs and intermolecular interactions into the design of organic semiconductors can assist in the development of novel materials.

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Acknowledgements

The authors received support from National Natural Science Foundation of China (Grant No. 11274096), University Science, Technology Innovation Team Support Project of Henan Province (Grant No. 13IRTSTHN016), and Foundation of He’nan Educational Committee University Science (Grant No. 17A140019). The calculation about this work was supported by The High Performance Computing Center of Henan Normal University.

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  1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, 453007, China

    Ya-Rui Shi, Hui-Ling Wei, Xu-Bo Jia & Yu-Fang Liu

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Shi, YR., Wei, HL., Jia, XB. et al. Effects of crystal structures and intermolecular interactions on charge transport properties of organic semiconductors. J Mater Sci 53, 15569–15587 (2018). https://doi.org/10.1007/s10853-018-2719-0

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