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

Simple item page
dc.contributor.authorMaiti, Buddhadev
dc.contributor.authorSchubert, Alexander
dc.contributor.authorSarkar, Sunandan
dc.contributor.authorWang, Kunlun
dc.contributor.authorLi, Zhe
dc.contributor.authorGeva, Eitan
dc.contributor.authorTwieg, Robert J.
dc.contributor.authorDunietz, Barry D.
dc.date.accessioned2026-08-25T11:28:15Z
dc.date.available2026-08-25T11:28:15Z
dc.date.issued2017-08-14
dc.description.abstractSelective 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. © 2017 The Royal Society of Chemistry.
dc.identifier.issn20416520
dc.identifier.urihttps://doi.org/10.1039/c7sc02491f http://nitt.ndl.gov.in/handle/123456789/248
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofseriesChemical Science ; Vol. 8/ No. 10
dc.titleEnhancing charge mobilities in organic semiconductors by selective fluorination: A design approach based on a quantum mechanical perspective
dc.typeArticle
Files
Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
Enhancing charge mobilities in organic semiconductors by selective fluorination A design approach based on a quantum mechanical perspective.pdf
Size:
1.53 MB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
licence.pdf
Size:
87.25 KB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Journal Articles