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Semiconducting allotrope of graphene
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2012 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 23, no 38, 385704- p.Article in journal (Refereed) Published
Abstract [en]

From first-principles calculations, we predict a planar stable graphene allotrope composed of a periodic array of tetragonal and octagonal (4, 8) carbon rings. The stability of this sheet is predicted from the room-temperature molecular dynamics study and the electronic structure is studied using state-of-the-art calculations such as the hybrid density functional and the GW approach. Moreover, the mechanical properties of (4, 8) carbon sheet are evaluated from the Youngs modulus and intrinsic strength calculations. We find this is a stable planar semiconducting carbon sheet with a bandgap between 0.43 and 1.01eV and whose mechanical properties are as good as graphenes.

Place, publisher, year, edition, pages
2012. Vol. 23, no 38, 385704- p.
Keyword [en]
Carbon rings, Carbon sheets, First-principles calculation, Hybrid density functional, Intrinsic strength, Periodic arrays, Room temperature
National Category
Nano Technology
URN: urn:nbn:se:kth:diva-103544DOI: 10.1088/0957-4484/23/38/385704ISI: 000308813100024ScopusID: 2-s2.0-84866133136OAI: diva2:560503
Swedish Research CouncilFormas

QC 20121015

Available from: 2012-10-15 Created: 2012-10-15 Last updated: 2012-11-05Bibliographically approved

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Jiang, XueAhuja, Rajeev
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