Two-dimensional carbon materials with an anisotropic Dirac cone: high stability and tunable Fermi velocity

Liu, Shijie; Wang, Hui; Ma, Fengxian; Du, Hui; Liu, Bingbing

doi:10.1039/d2cp02155b

Cited by 7 publications

(4 citation statements)

References 52 publications

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“…It is noteworthy that the velocity along the zigzag direction is significantly higher than that in the armchair direction, evidencing the anisotropic behavior of the electronic properties of GrS. Similar behavior was reported in other carbon-based nanosheets with varied carbon-ring sizes 40 .…”

Section: Resultssupporting

confidence: 81%

Graphsene as a novel porous two-dimensional carbon material for enhanced oxygen reduction electrocatalysis

Hosseini,

Soleimani,

Shojaei

et al. 2024

Sci Rep

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Graphene allotropes with varied carbon configurations have attracted significant attention for their unique properties and chemical activities. This study introduces a novel two-dimensional carbon-based material, termed Graphsene (GrS), through theoretical study. Comprising tetra-, penta-, and dodeca-carbon rings, GrS’s cohesive energy calculations demonstrate its superior structural stability over existing graphene allotropes, including graphyne and graphdiyne families. Phonon dispersion analysis confirms GrS’s dynamic stability and its relatively low thermal conductivity. All calculated GrS elastic constants meet the Born criteria, ensuring mechanical stability. Ab-initio molecular dynamic simulations show GrS maintains its structure at 300 K. HSE06 calculations reveal a narrow electronic bandgap of 20 meV, with the electronic band structure featuring a highly anisotropic Dirac-like cone due to its intrinsic structural anisotropy along armchair and zigzag directions. Notably, GrS is predicted to offer exceptional catalytic performance for the oxygen reduction reaction, favoring the four-electron reduction pathway with high selectivity under both acidic and alkaline conditions. This discovery opens promising avenues for developing metal-free catalyst materials in clean energy production.

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Section: Resultssupporting

confidence: 81%

Graphsene as a novel porous two-dimensional carbon material for enhanced oxygen reduction electrocatalysis

Hosseini,

Soleimani,

Shojaei

et al. 2024

Sci Rep

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show abstract

“…Accordingly, the Fermi velocity along x-direction is much higher than y-direction. The same phenomena was reported in carbon-based nanosheet with varied carbon-ring sizes 39 .…”

Section: Electronic Properties Of Graphsenesupporting

confidence: 81%

Graphsene: a new porous two-dimensional carbon-based material with anisotropic behavior in electronic and mechanical properties and highly efficient ORR electrocatalytic activity

Hosseini,

Soleimani,

Shojaei

et al. 2024

Preprint

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Graphene allotropes featuring diverse carbon arrangements have substantial attention due to their unique properties and desired chemical activity. This study introduces a novel two-dimensional carbon-based material, termed Graphsene (GrS), on a theoretical basis. GrS is composed of tetra-, penta-, and dodeca-carbon rings. Formation energy calculations reveal that GrS exhibits superior structural stability compared to synthesized graphene allotropes, including the graphyne and graphdiyne families. Phonon dispersions suggest that the proposed nanosheet is dynamically stable and this material has a relatively small thermal conductivity. All calculated GrS elastic constants satisfy Born criteria, ensuring the mechanical stability of this carbonaceous monolayer. Ab-initio molecular dynamic simulations confirm that GrS retains its original structure at 300K. HSE06 calculations predict a narrow electronic bandgap of 20 meV. A highly anisotropic Dirac-like cone was found in the electronic band structure of GrS which is attributed to the intrinsic structural anisotropy of the nanosheet along armchair and zigzag. Notably, it is predicted that the studied nanosheet exhibits superior catalytic performance for the oxygen reduction reaction (ORR), showcasing a pronounced preference for the four-electron reduction pathway selectivity under both acidic and alkaline conditions. This work presents a promising avenue for the development of metal-free catalyst materials for clean energy production.

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“…Beyond that, self-doping refers to the intrinsic ability of a material to modify its own electronic properties without the introduction of external dopants. In recent years, both monolayers of FPC 3 , ClPC 3 , BrPC 3 , FAsC 3 , 22 and borophosphene, 23 as well as 2D carbon material, 24 presented a unique self-doping Dirac cone in their band structure. Meanwhile, numerous two-dimensional carbon-based materials, including ψ-graphene, 25 Stone−Wales-graphene, 26 θ-graphene, 27 xgraphene, 28 popgraphene, 29 and graphyne, 30 In a previous experiment, TPH-graphene 31 was synthesized through the fusion of 2,6-polyazulene chains, forming 5−6−7 carbon rings.…”

Section: Introductionmentioning

confidence: 99%

Phhgraphene: An Anisotropic Dirac Material with Intrinsic Self-Doping Features and a Tunable Band Structure

Wang,

Yang

2024

ACS Appl. Electron. Mater.

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Two-dimensional (2D) Dirac cone materials have important prospects in highperformance electronic devices due to their unique electronic structure. In this study, we propose a 2D carbon allotrope sheet named "phhgraphene" based on first-principles calculations. Both phonon dispersion and molecular dynamics simulations were employed to verify the dynamic and thermal stabilities of phhgraphene. Remarkably, phhgraphene exhibits a pristine self-doping Dirac cone, which enhances the realization of high-speed carriers. The Fermi velocities are of the same order of magnitude as those of graphene. The self-doping feature can be easily regulated by applying a uniaxial strain. Additionally, under biaxial-shear strain, the electronic band structure of phhgraphene can be tuned from a semimetal to a semiconductor. Moreover, we systematically investigated the electronic band structures of phhgraphene nanoribbons and phh-nanotubes. The results indicate that phhgraphene nanoribbons exhibit a direction-dependent electron band structure, while the electronic energy band of phhnanotubes depends on chirality. Overall, our findings suggest that the high-performance electronic properties of phhgraphene make it a promising candidate for electronic devices.

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Two-dimensional carbon materials with an anisotropic Dirac cone: high stability and tunable Fermi velocity

Abstract: Among all the two-dimensional (2D) materials, Dirac cone materials have attracted much attention due to their extraordinary electrical properties. In this work, we propose a new 2D carbon allotrope, 2D...

Cited by 7 publications

References 52 publications

Graphsene as a novel porous two-dimensional carbon material for enhanced oxygen reduction electrocatalysis

Graphsene as a novel porous two-dimensional carbon material for enhanced oxygen reduction electrocatalysis

Graphsene: a new porous two-dimensional carbon-based material with anisotropic behavior in electronic and mechanical properties and highly efficient ORR electrocatalytic activity

Phhgraphene: An Anisotropic Dirac Material with Intrinsic Self-Doping Features and a Tunable Band Structure

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