Carbon-rich carbon nitride monolayers with Dirac cones: Dumbbell C4N

Li, LinyangUniv Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. (författare)

Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N

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.

Kong, XiangruPeking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. (författare)
Leenaerts, OrtwinUniv Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. (författare)
Chen, XinUppsala universitet,Materialteori(Swepub:uu)xinch987 (författare)
Sanyal, BiplabUppsala universitet,Materialteori(Swepub:uu)bisan676 (författare)
Peeters, Francois M.Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. (författare)
Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. (creator_code:org_t)

Av författaren/redakt...: Li, Linyang; Kong, Xiangru; Leenaerts, Ortwi ...; Chen, Xin; Sanyal, Biplab; Peeters, Francoi ...

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