Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones

Wang, Zhenhai; Zhou, Xiang-Feng; Zhang, Xiaoming; Zhu, Qiang; Dong, Huafeng; Zhao, Mingwen; Oganov, Artem R.

doi:10.1021/acs.nanolett.5b02512

Cited by 525 publications

(448 citation statements)

References 34 publications

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“…To provide a better vision concerning the stability of 2D C 3 N, we next compare the energy of single-layer C 3 N with graphene and other 2D carbon-nitride structures that have been fabricated so far. For this purpose, we also included the energy of phagraphene 48 , which has been reported to be the second 2D carbon allotrope with the lowest energy after the graphene. The results shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Ultra high stiffness and thermal conductivity of graphene like C3N

Mortazavi

2017

Carbon

250

133

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Recently, single crystalline carbon nitride 2D material with a C 3 N stoichiometry has been synthesized. In this investigation, we explored the mechanical response and thermal transport along pristine, free-standing and single-layer C 3 N. To this aim, we conducted extensive first-principles density functional theory (DFT) calculations as well as molecular dynamics (MD) simulations. DFT results reveal that C 3 N nanofilms can yield remarkably high elastic modulus of 341 GPa.nm and tensile strength of 35 GPa.nm, very close to those of defect-free graphene. Classical MD simulations performed at a low temperature, predict accurately the elastic modulus of 2D C 3 N with less than 3% difference with the first-principles estimation. The deformation process of C 3 N nanosheets was studied both by the DFT and MD simulations. Ab initio molecular dynamics simulations show that single-layer C 3 N can withstand high temperatures like 4000 K. Notably, the phononic thermal conductivity of free-standing C 3 N was predicted to be as high as 815±20 W/mK.Our atomistic modelling results reveal ultra high stiffness and thermal conductivity of C 3 N nanomembranes and therefore propose them as promising candidates for new application such as the thermal management in nanoelectronics or simultaneously reinforcing the thermal and mechanical properties of polymeric materials.Corresponding author (BohayraMortazavi):

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Section: Resultsmentioning

confidence: 99%

Ultra high stiffness and thermal conductivity of graphene like C3N

Mortazavi

2017

Carbon

250

133

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“…[9], phagraphene -a recently predicted planar allotrope of graphene [10] -is unstable with respect to transverse atomic displacements, which generates the transverse displacement waves with an amplitude of ~1 Å and results in the formation of a nonplanar configuration of phagraphene [9,11]. By analogy with graphene nanoribbons [7,8], it can be expected that the Poisson's ratio for a nonplanar phagraphene will be negative.…”

Section: Introductionmentioning

confidence: 99%

Negative Poisson’s ratio in a nonplanar phagraphene

Openov

Подливаев

2017

Phys. Solid State

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We present the results of numerical simulation of elastic properties of phagraphene, a recently predicted but not synthesized yet quasi-two-dimensional allotrope of graphene.We show that the Poisson's ratio is positive for the planar configuration of phagraphene and negative for the nonplanar one. Both the Poisson's ratio and the Young's modulus are isotropic for the planar phagraphene and strongly anisotropic for the nonplanar phagraphene.

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“…Graphene remains the most stable planar form of carbon with honeycomb atomic arrangement. Nonetheless, some of these novel carbon-based materials have already been produced, such as nitrogenated holey graphene 5 and amorphized graphene heterostructures 6 , while some have only been theoretically proposed, such as the carbon allotropes penta-graphene 7 and phagraphene 8 . Phagraphene is a new planar carbon allotrope composed of 5-6-7 carbon rings 8 .…”

Section: Introductionmentioning

confidence: 99%

“…Nonetheless, some of these novel carbon-based materials have already been produced, such as nitrogenated holey graphene 5 and amorphized graphene heterostructures 6 , while some have only been theoretically proposed, such as the carbon allotropes penta-graphene 7 and phagraphene 8 . Phagraphene is a new planar carbon allotrope composed of 5-6-7 carbon rings 8 . First principles calculations based on density functional theory have shown that this planar carbon allotrope is energetically comparable to graphene 8 .…”

Section: Introductionmentioning

confidence: 99%

Anisotropic thermal conductivity and mechanical properties of phagraphene: a molecular dynamics study

et al. 2016

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Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and hexagonal rings. In this study we investigate thermal conductivity and mechanical properties of phagraphene using molecular dynamics simulations. Using the non-equilibrium molecular dynamics method, we found the thermal conductivity of phagraphene to be anisotropic, with room temperature values of 218 ± 20 W/m-K along the armchair direction and 285 ± 29 W/m-K along the zigzag direction. Both values are one order of magnitude smaller than pristine graphene. Analysis of phonon group velocities also shows a significant reduction in this quantity for phagraphene in comparison to graphene. By performing uniaxial tensile simulations, we studied the deformation process and mechanical response of phagraphene. We found that phagraphene exhibits a remarkable high tensile strength around 85 ± 2 GPa, whereas its elastic modulus is also anisotropic along in-plane directions, with values of 870 ± 15 GPa and 800 ± 14 GPa for armchair and zigzag directions respectively. The lower thermal conductivity of phagraphene along with its predicted electronic properties suggests that it could be a better candidate than graphene in future carbon-based thermoelectric devices.

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Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones

Cited by 525 publications

References 34 publications

Ultra high stiffness and thermal conductivity of graphene like C3N

Ultra high stiffness and thermal conductivity of graphene like C3N

Negative Poisson’s ratio in a nonplanar phagraphene

Anisotropic thermal conductivity and mechanical properties of phagraphene: a molecular dynamics study

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