Self-doping and magnetic ordering induced by extended line defects in graphene

Ren, Ji‐Chang; Ding, Zejun; Zhang, Rui‐Qin; Hove, M. A. Van

doi:10.1103/physrevb.91.045425

Cited by 16 publications

(17 citation statements)

References 57 publications

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“…Sites B,C & D (H & F) each attract 0.01 electrons from sites A (I). These values are in excellent agreement with recent firstprinciples calculations by Ren et al 46 . The defect region (all labeled sites) is overall charged with 0.025 electrons.…”

Section: Electronic Propertiessupporting

confidence: 92%

Line defects in graphene: How doping affects the electronic and mechanical properties

Berger¹,

Rätsch²

2016

Phys. Rev. B

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Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature exciting electronic properties. Here, we address the properties of line defects in graphene from first-principles on the level of full-potential densityfunctional theory, and assess doping as one strategy to strengthen such materials. We carefully disentangle the global and local effect of doping by comparing results from the virtual crystal approximation with those from local substitution of chemical species, in order to gain a detailed understanding of the breaking and stabilization mechanisms. We find that doping primarily affects the occupation of the frontier orbitals. Occupation through n-type doping or local substitution with nitrogen increases the ultimate tensile strength significantly. In particular, it can stabilize the defects beyond the ultimate tensile strength of the pristine material. We therefore propose this as a key strategy to strengthen graphenic materials. Furthermore, we find that doping and/or applying external stress lead to tunable and technologically interesting metal/semi-conductor transitions.

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Section: Electronic Propertiessupporting

confidence: 92%

Line defects in graphene: How doping affects the electronic and mechanical properties

Berger¹,

Rätsch²

2016

Phys. Rev. B

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“…A line defect, containing pentagonal and octagonal (5)(6)(7)(8) rings embedded in a perfect graphene sheet, has been reported [34,35,39,40]. The defect acts as a quasi-one-dimensional metallic wire, which may form building blocks for atomic-scale electronics [41,42].…”

Section: Introductionmentioning

confidence: 99%

Tunable Type-I and Type-II Dirac Fermions in Graphene with Nitrogen Line Defects

et al. 2017

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Recently, type-II Dirac fermions characterized by strongly titled Dirac cones have been proposed. The new fermions exhibit unique physical properties different from the type-I Dirac fermions in graphene, and thus attract tremendous attentions. Up to date, all type-II fermions are only found in the heavy compounds with strong spin obit coupling. Here, we propose that both type-I and type-II Dirac fermions can exist in the graphene embedding nitrogen line defects. While the types of Dirac fermions are determined by the size W of graphene nanoribbons between the line defects. By comparing the two types of Dirac fermions, their different physical properties and originations are revealed directly. Remarkably, the type-I Dirac points induce one Fermi arc corresponding to edge states along the armchair direction, while the type-II Dirac points induce two Fermi arcs corresponding to two sets of edge states along the zigzag direction. These results not only expand our views on the Dirac fermions in two-dimensional structures, but also extend their applications in electronics.

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“…For instance, after the dopant atoms N, B, S, Al, Si, and P are periodically doped in graphenes, there is a zero gap or a neglectable gap at the Dirac point when its primitive cell is

3 N \times 3 N

( N is an integer). [ 68 ] Doping along the linear direction in graphenes has been studied in previous works; [ 69,73,74 ] there is a

3 N

rule found in the nitrogen‐molecule‐doped graphene system. [ 69 ] When

W = 3 N - 1

and

3 N

( N is an integer), the structures have type‐I Dirac cones around the Fermi level, while they have type‐II Dirac cones when

W = 3 N + 1

.…”

Section: Resultsmentioning

confidence: 99%

Novel 2D PC5 with a Dirac Cone and Edge‐Size Dependence

Shang

Liu

Gao

et al. 2021

Physica Rapid Research Ltrs

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2D materials with Dirac cones, which show a linear band character near the Fermi level, exhibit many novel properties. Herein, based on first‐principles calculations, the 2D phosphorus carbide ( PC 5 ) monolayer is studied systematically. The stability is examined by calculating the formation energy, phonon dispersion, and elastic constants as well as by performing ab initio molecular dynamics (AIMD) simulations. Due to the similarity of its structure to that of graphene, one Dirac cone is exactly located at the Fermi level, which is very robust against external biaxial and uniaxial strains. Treating the PC 5 monolayer as graphene with doped P atoms along the armchair direction, a 3 N rule is found similar to that of graphene nanoribbons with armchair edges. These physical properties make the PC 5 monolayer a promising 2D material for emerging electronics applications.

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Self-doping and magnetic ordering induced by extended line defects in graphene

Cited by 16 publications

References 57 publications

Line defects in graphene: How doping affects the electronic and mechanical properties

Line defects in graphene: How doping affects the electronic and mechanical properties

Tunable Type-I and Type-II Dirac Fermions in Graphene with Nitrogen Line Defects

Novel 2D PC5 with a Dirac Cone and Edge‐Size Dependence

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