Mechanisms of monovacancy diffusion in graphene

Wadey, Jack D.; Markevich, Alexander; Robertson, Alex W.; Warner, Jamie H.; Kirkland, Angus I.; Besley, Elena

doi:10.1016/j.cplett.2016.02.005

Cited by 27 publications

(29 citation statements)

References 32 publications

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“…As known from the previous studies, [72][73][74][75][76][77] the energetically favourable structure of the vacancy in graphene corresponds to the 5/9 structure in which two of three atoms with dangling bonds form a new bond giving rise to 9-and 5-membered rings (Fig. 1b).…”

Section: A Structure and Energetics Of Vacancysupporting

confidence: 64%

Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer

Minkin,

Lebedeva,

Popov

et al. 2021

Preprint

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Section: A Structure and Energetics Of Vacancysupporting

confidence: 64%

Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer

Minkin,

Lebedeva,

Popov

et al. 2021

Preprint

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“…A basic type of defect produced during 2D material irradiation is a vacancy (for 2D TMDs, the most probable vacancy generation event involves chalcogen atom removal) [23]. If the fluence is enough, multiple generated vacancies can subsequently merge through the migration processes [15,24], leading to a creation of more complex defects. Additionally, the incident ion can become embedded into the 2D material crystal lattice, leading to ion implantation (doping) [25].…”

Section: Resultsmentioning

confidence: 99%

Choosing a substrate for the ion irradiation of two-dimensional materials

Kolesov¹

2019

Beilstein J. Nanotechnol.

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This study is dedicated to the common problem of how to choose a suitable substrate for ion irradiation of two-dimensional materials in order to achieve specific roles of certain defect formation mechanisms. The estimations include Monte Carlo simulations for He, Ar, Xe, C, N and Si ions, performed in the incident ion energy range from 100 eV to 250 MeV. Cu, SiO2, SiC and Al2O3 substrates were analyzed. The considered substrate-related defect formation mechanisms are sputtering, recoil atoms reaching the interface with a non-zero energy, and generation of hot electrons in close proximity of the interface. Additionally, the implantation of sputtered substrate atoms into the 2D material lattice is analyzed. This work is useful both for fundamental studies of irradiation of two-dimensional materials and as a practical guide on choosing the conditions necessary to obtain certain parameters of irradiated materials.

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“…The formation energy of this defect is estimated to be about 7.9 eV LDA (7.4 eV GGA) [8]. The predicted activation barrier for migration of a monovacancy within the graphite layer is found to be E a ≈ 1.2 eV by Latham et al [8]; however, Wadey et al recently found a lower activation barrier in buckled graphene with a fourfold coordinated structure for the transition state [33].…”

Section: Resultsmentioning

confidence: 99%

Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions

Vuong

Trevethan

Latham

et al. 2017

J. Phys.: Condens. Matter

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AA-stacked graphite and closely related structures, where carbon atoms are located in registry in adjacent graphene layers, are a feature of graphitic systems including twisted and folded bilayer graphene, and turbostratic graphite. We present the results of ab initio density functional theory calculations performed to investigate the complexes that are formed from the binding of vacancy defects across neighbouring layers in AA-stacked bilayers. As with AB stacking, the carbon atoms surrounding lattice vacancies can form interlayer structures with sp bonding that are lower in energy than in-plane reconstructions. The sp interlayer bonding of adjacent multivacancy defects in registry creates a type of stable sp bonded 'wormhole' or tunnel defect between the layers. We also identify a new class of 'mezzanine' structure characterised by sp interlayer bonding, resembling a prismatic vacancy loop. The V hexavacancy variant, where six sp carbon atoms sit midway between two carbon layers and bond to both, is substantially more stable than any other vacancy aggregate in AA-stacked layers. Our focus is on vacancy generation and aggregation in the absence of extreme temperatures or intense beams.

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Mechanisms of monovacancy diffusion in graphene

Cited by 27 publications

References 32 publications

Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer

Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer

Choosing a substrate for the ion irradiation of two-dimensional materials

Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions

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