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Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N
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- Li, Linyang (author)
- Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
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- Kong, Xiangru (author)
- Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China.
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- Leenaerts, Ortwin (author)
- Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
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- 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)
- Elsevier BV, 2017
- 2017
- English.
- In: Carbon. - : Elsevier BV. - 0008-6223 .- 1873-3891. ; 118, s. 285-290
- Journal article (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- Carbon
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