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Strong Topological States and High Charge Carrier Mobility in Tetraoxa[8]circulene Nanosheets
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-0716-3385
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
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2018 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, 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
American Chemical Society (ACS), 2018. Vol. 122, no 38, p. 22216-22222
Keywords [en]
Carrier mobility, Electronic properties, Graphene, Nanosheets, Topology, High carrier mobility, Orders of magnitude, Quantum confinement effects, Semi-conducting property, Spin-orbit couplings, Structural and electronic properties, Tetraoxa[8]circulene, Topological state, Energy gap
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-236349DOI: 10.1021/acs.jpcc.8b08596ISI: 000446141900057Scopus ID: 2-s2.0-85053683437OAI: oai:DiVA.org:kth-236349DiVA, id: diva2:1261586
Note

QC 20181108

Available from: 2018-11-08 Created: 2018-11-08 Last updated: 2018-11-08Bibliographically approved

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