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

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.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Kent State Univ., Kent, OH (United States). Dept. of Chemistry and Biochemistry
  2. Kent State Univ., Kent, OH (United States). Dept. of Chemistry and Biochemistry; Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Chemistry
  3. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Kent State Univ., Kent, OH (United States); Univ. of Michigan, Ann Arbor, MI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1505531
Grant/Contract Number:  
SC0016501; CHE-1362504; CHE-1464477
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 8; Journal Issue: 10; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Maiti, Buddhadev, Schubert, Alexander, Sarkar, Sunandan, Bhandari, Srijana, Wang, Kunlun, Li, Zhe, Geva, Eitan, Twieg, Robert J., and Dunietz, Barry D. Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective. United States: N. p., 2017. Web. doi:10.1039/c7sc02491f.
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Maiti, Buddhadev, Schubert, Alexander, Sarkar, Sunandan, Bhandari, Srijana, Wang, Kunlun, Li, Zhe, Geva, Eitan, Twieg, Robert J., & Dunietz, Barry D. Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective. United States. https://doi.org/10.1039/c7sc02491f
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Maiti, Buddhadev, Schubert, Alexander, Sarkar, Sunandan, Bhandari, Srijana, Wang, Kunlun, Li, Zhe, Geva, Eitan, Twieg, Robert J., and Dunietz, Barry D. Mon . "Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective". United States. https://doi.org/10.1039/c7sc02491f. https://www.osti.gov/servlets/purl/1505531.
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@article{osti_1505531,
title = {Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective},
author = {Maiti, Buddhadev and Schubert, Alexander and Sarkar, Sunandan and Bhandari, Srijana and Wang, Kunlun and Li, Zhe and Geva, Eitan and Twieg, Robert J. and Dunietz, Barry D.},
abstractNote = {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.},
doi = {10.1039/c7sc02491f},
journal = {Chemical Science},
number = 10,
volume = 8,
place = {United States},
year = {2017},
month = {8}
}
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https://doi.org/10.1039/c7sc02491f
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Figures / Tables:

Fig. 1 Fig. 1: A schematic view of the charge donor (blue) and acceptor (red) potential energy surfaces. Er and Ea are the reorganization energy and activation energy, respectively. ΔE is the charge transfer reaction free energy.
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