Defect-mediated half-metal behavior in zigzag graphene nanoribbons

Oeiras, Rodrigo Yoshikawa; Araújo‐Moreira, F. M.; Silva, E. Z. da

doi:10.1103/physrevb.80.073405

Cited by 56 publications

(49 citation statements)

References 27 publications

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“…18, can be transformed to a 555 777 defect, which is energetically more favorable in nanotubes with large ͑about 5 nm͒ diameters, 309 graphene, 310 and graphene ribbons. 311 The advent of high-resolution TEMs equipped with aberration correctors made it possible to achieve a resolution of better than 1 Å and directly see individual point defects in carbon systems, especially in graphene membranes. 295,312 Figure 19 shows defects found in TEM image sequences, and among them, Figs.…”

Section: Vacancies In Graphene and Carbon Nanotubesmentioning

confidence: 99%

Ion and electron irradiation-induced effects in nanostructured materials

Krasheninnikov¹,

Nordlund²

2010

Journal of Applied Physics

935

591

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A common misconception is that the irradiation of solids with energetic electrons and ions has exclusively detrimental effects on the properties of target materials. In addition to the well-known cases of doping of bulk semiconductors and ion beam nitriding of steels, recent experiments show that irradiation can also have beneficial effects on nanostructured systems. Electron or ion beams may serve as tools to synthesize nanoclusters and nanowires, change their morphology in a controllable manner, and tailor their mechanical, electronic, and even magnetic properties. Harnessing irradiation as a tool for modifying material properties at the nanoscale requires having the full microscopic picture of defect production and annealing in nanotargets. In this article, we review recent progress in the understanding of effects of irradiation on various zero-dimensional and one-dimensional nanoscale systems, such as semiconductor and metal nanoclusters and nanowires, nanotubes, and fullerenes. We also consider the two-dimensional nanosystem graphene due to its similarity with carbon nanotubes. We dwell on both theoretical and experimental results and discuss at length not only the physics behind irradiation effects in nanostructures but also the technical applicability of irradiation for the engineering of nanosystems.

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Section: Vacancies In Graphene and Carbon Nanotubesmentioning

confidence: 99%

Ion and electron irradiation-induced effects in nanostructured materials

Krasheninnikov¹,

Nordlund²

2010

Journal of Applied Physics

935

591

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“…The issue of magnetism in graphene and related materials-including graphene multilayers, graphite,nanocarbons and others-has been the focus of intense research in the last years, both from the experimental and the theoretical points of view [1][2][3][4][5]. The onset of intrinsic magnetic properties is always linked to some kind of defects introduced in the bipartite lattice, such as atomic vacancies, chemisorbed species or edge sites [2,3,6].…”

Section: Introductionmentioning

confidence: 99%

On the connection between structural distortion and magnetism in graphene with a single vacancy

Paz

Scopel

Freitas

2013

Solid State Communications

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The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a local distortion is formed around the vacancy, with reconstruction of two atomic bonds and with a dangling bond remaining at the third atom adjacent to the vacancy. A systematic investigation of the possible out-of-plane displacement of this third atom was then carried out, in order to ascertain its effects on the magnetic features of the system. The ground state was definitely found to be magnetic and planar, with spin-resolved σ and π bands contributing to the total magnetic moment. However, we have also found that metastable solutions can be achieved if an initial shift of the third atom above a minimum threshold from the graphene plane is provided, which leads to a non-planar geometry and a non-magnetic state.

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“…Numerous works [2][3][4][5][6][7][8][9][10][11][12][13][14][15] have emerged reporting possible carbon HM materials since the successful synthesis of graphene and graphdiyne 18,19 . Most of the work has focused on searching for new HM candidates or tuning HM in specific doped systems [20][21][22][23][24] , but failed to search for an underlying principle: the origin of HM in doped carbon based structures.…”

Section: Introductionmentioning

confidence: 99%

“…graphite, carbon nanotubes, graphene) have been proposed, thus opening a new avenue of fabricating half-metallic materials. [2][3][4][5][6][7][8][9][10][11][12][13][14][15] Since the electronegativity of carbon is stronger than that of metal elements, valence electrons will not move freely through the lattice as itinerant electrons in an alloy. Therefore, carbon-based HM materials possess unique features distinct from traditional HM alloys.…”

Section: Introductionmentioning

confidence: 99%

The origin of half-metallicity in conjugated electron systems—a study on transition-metal-doped graphyne

Pan¹,

Song²,

Sun³

et al. 2013

J. Phys.: Condens. Matter

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We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon, determined by the ligand field splitting of d-orbitals of the transition metal (TM) atoms, the exchange splitting and the number of valence electrons. Since most of the conjugated carbon based structures possess ligands with intermediate strength, the ordering of the d-orbital splitting is similar in all structures, and the HM properties evolve according to the number of valence electrons. Based on this insight we predict that Cr-, Fe-, Co-doped graphyne will show HM, while Mn-and Ni-doped graphyne will not. By tuning the number of valence electron, we are thus able to control the emergence of HM and control the energy gaps evolving in majority or minority spin channels.

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Defect-mediated half-metal behavior in zigzag graphene nanoribbons

Cited by 56 publications

References 27 publications

Ion and electron irradiation-induced effects in nanostructured materials

Ion and electron irradiation-induced effects in nanostructured materials

On the connection between structural distortion and magnetism in graphene with a single vacancy

The origin of half-metallicity in conjugated electron systems—a study on transition-metal-doped graphyne

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