Cooperative topological accumulation of vacancies in honeycomb lattices

Ori, Ottorino; Cataldo, Franco; Putz, Mihai V.; Kaatz, Forrest H.; Bultheel, Adhemar

doi:10.1080/1536383x.2016.1155561

Cited by 14 publications

(4 citation statements)

References 24 publications

(42 reference statements)

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“…It was found that 10% of divacancy defects reduce the thermal conductivity of graphene by 80%, and the decrease of the zigzag graphene nanoribbon is greater than that of the armchair type in the case of high defect concentration [41]. However, experimental results show that both 585, t5t7 (three pentagons and three heptagons) and f5f7 (four pentagons, four heptagons and one hexagon) divacancies are stable and common in graphene [7,42,43], and they can propagate in the structure [44,45,46] or transform each other [42,43,47]. Therefore, it is necessary to systematically study the effect of divacancies with different structures on the thermal transport properties of graphene.…”

Section: Introductionmentioning

confidence: 99%

Effects of Divacancy and Extended Line Defects on the Thermal Transport Properties of Graphene Nanoribbons

Luo

2019

Nanomaterials

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The effects of divacancy, including isolated defects and extended line defects (ELD), on the thermal transport properties of graphene nanoribbons (GNRs) are investigated using the Nonequilibrium Green’s function method. Different divacancy defects can effectively tune the thermal transport of GNRs and the thermal conductance is significantly reduced. The phonon scattering of a single divacancy is mostly at high frequencies while the phonon scattering at low frequencies is also strong for randomly distributed multiple divacancies. The collective effect of impurity scattering and boundary scattering is discussed, which makes the defect scattering vary with the boundary condition. The effect on thermal transport properties of a divacancy is also shown to be closely related to the cross section of the defect, the internal structure and the bonding strength inside the defect. Both low frequency and high frequency phonons are scattered by 48, d5d7 and t5t7 ELD. However, the 585 ELD has almost no influence on phonon scattering at low frequency region, resulting in the thermal conductance of GNRs with 585 ELD being 50% higher than that of randomly distributed 585 defects. All these results are valuable for the design and manufacture of graphene nanodevices.

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Section: Introductionmentioning

confidence: 99%

Effects of Divacancy and Extended Line Defects on the Thermal Transport Properties of Graphene Nanoribbons

Luo

2019

Nanomaterials

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“…The t is the level that depicts graphene layers in carbon graphite, m is the number of rows and n is the number of columns in each layer, with m taken as n copies of hexagons in a row and n taken as m copies of hexagons in columns. [ 25 , 26 , 27 ] Ori et al, and [ 28 ], Jagadeesh discussed the topological behaviour of some graphene. In Figure 1 , the levels of carbon graphite is

and

, where

is taken as

copies of hexagons in a row in each level

, and

is taken as

copies of hexagons in columns in each level.…”

Section: Structure Of Carbon Graphitementioning

confidence: 99%

Topological Characterization of Carbon Graphite and Crystal Cubic Carbon Structures

et al. 2017

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Graph theory is used for modeling, designing, analysis and understanding chemical structures or chemical networks and their properties. The molecular graph is a graph consisting of atoms called vertices and the chemical bond between atoms called edges. In this article, we study the chemical graphs of carbon graphite and crystal structure of cubic carbon. Moreover, we compute and give closed formulas of degree based additive topological indices, namely hyper-Zagreb index, first multiple and second multiple Zagreb indices, and first and second Zagreb polynomials.

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“…We should mention that in this work first principle calculations and density functional theory (DFT) have been employed to obtain our numerical results. They are the specific implements to investigate the different properties of graphene with defects [18][19][20][21][22], doped graphene nanoribbons [23][24][25][26], or other nanowires [27].…”

Section: Introductionmentioning

confidence: 99%

Rectification, transport properties of doped defective graphene nanoribbon junctions

2021

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The transport properties and rectification behavior of junctions which contain armchair graphene nanoribbons (AGNRs) with double vacancy defects or nitrogen-doped in three different sizes of 9, 10 and 12 atoms are studied. The non-equilibrium Green function method and density functional based tight-binding approach are used for different computations. The double vacancy (DV) defects are along the direction of current pathways of graphene devices. We calculated transmission probability, density of states, the current–voltage curves, rectification ratio, and electrodes band structures. We found that I–V graph has nonlinear characteristic and displays rectification behavior. Devices which posses the size of 9 atoms show significant sign of rectification in contrast to other cases (10, 12 atoms). But the current value is more important for the device of 12 atoms size. Moreover, it is shown that extra energy bands are created by the DV defects and nitrogen (N) doped atoms. These bands of DV defects and N-doped cause the Fermi level to shift upwards and can change the behavior (n-type semiconductor, or metal-like) of devices of 9, 10 and 12 AGNRs. Also, various orbital distributions of MPSH (molecularly projected self-consistent Hamiltonian) states in the DV-9AGNR device are investigated.

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Cooperative topological accumulation of vacancies in honeycomb lattices

Cited by 14 publications

References 24 publications

Effects of Divacancy and Extended Line Defects on the Thermal Transport Properties of Graphene Nanoribbons

Effects of Divacancy and Extended Line Defects on the Thermal Transport Properties of Graphene Nanoribbons

Topological Characterization of Carbon Graphite and Crystal Cubic Carbon Structures

Rectification, transport properties of doped defective graphene nanoribbon junctions

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