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Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective

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Abstract

Selective fluorination of organic semiconducting molecules is proposed as a means to achieving enhanced hole mobility. Naphthalene is examined here as a root molecular system with fluorination performed at various sites. Our quantum chemical calculations show that selective fluorination can enhance attractive intermolecular interactions while reducing charge trapping. Those observations suggest a design principle whereby fluorination is utilized for achieving high charge mobilities in the crystalline form. The utility of this design principle is demonstrated through an application to perylene, which is an important building block of organic semiconducting materials. We also show that a quantum mechanical perspective of nuclear degrees of freedom is crucial for a reliable description of charge transport.

Graphical abstract: Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective

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Publication details

The article was received on 03 Jun 2017, accepted on 12 Aug 2017 and first published on 14 Aug 2017


Article type: Edge Article
DOI: 10.1039/C7SC02491F
Citation: Chem. Sci., 2017, Advance Article
  • Open access: Creative Commons BY-NC license
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    Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective

    B. Maiti, A. Schubert, S. Sarkar, S. Bhandari, K. Wang, Z. Li, E. Geva, R. J. Twieg and B. D. Dunietz, Chem. Sci., 2017, Advance Article , DOI: 10.1039/C7SC02491F

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