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Carbon-rich carbon nitride monolayers with Dirac cones: Dumbbell C4N
Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium..
Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China..
Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2017 (English)In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 118, 285-290 p.Article in journal (Refereed) Published
Abstract [en]

Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone.

Place, publisher, year, edition, pages
2017. Vol. 118, 285-290 p.
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-323753DOI: 10.1016/j.carbon.2017.03.045ISI: 000401120800033OAI: oai:DiVA.org:uu-323753DiVA: diva2:1108836
Available from: 2017-06-13 Created: 2017-06-13 Last updated: 2017-06-13Bibliographically approved

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