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Strong Topological States and High Charge Carrier Mobility in Tetraoxa[8]circulene Nanosheets
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2018 (English)In: The Journal of Physical Chemistry C, Vol. 122, no 38, p. 22216-22222Article in journal (Refereed) Published
Abstract [en]

Here we report structural and electronic properties of a new family of two-dimensional covalent metal-free organic frameworks based on tetraoxa[8]circulene with different types of fusing. All nanosheets demonstrate high thermodynamic stability and unique electronic properties depending on the fusing type. Among three types of nanosheets, only two demonstrate semiconducting properties exhibiting 1.37 and 1.84 eV direct band gaps, while another one is found to be a semimetal, which hosts strong topological states and enhances the band gap (∌87 meV) induced by spin–orbit coupling that exceeds by several orders of magnitude that gap in graphene. Tetraoxa[8]circulene-based nanosheets are also predicted to be good organic semiconductors due to a clearly observable quantum confinement effect on the band gap size in oligomers and relatively low effective masses, which result in high carrier mobility. Owing to the versatility of chemical design, these materials have the potential to expand applications beyond those of graphene.

Place, publisher, year, edition, pages
2018. Vol. 122, no 38, p. 22216-22222
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:uu:diva-362153DOI: 10.1021/acs.jpcc.8b08596ISI: 000446141900057OAI: oai:DiVA.org:uu-362153DiVA, id: diva2:1252516
Funder
Carl Tryggers foundation , CTS 17:514Available from: 2018-10-02 Created: 2018-10-02 Last updated: 2018-12-05Bibliographically approved

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Ågren, Hans

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