Energetics and dynamics of a new type of extended line defects in graphene

Li, Yu; Zhang, Rui‐Qin; Lin, Zijing; Hove, M. A. Van

doi:10.1039/c2nr30185g

Cited by 15 publications

(17 citation statements)

References 29 publications

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“…Over the last decade, graphene, the thinnest two-dimensional (2D) material, has aroused tremendous research interest because of its excellent mechanical, thermal, electronic and optical properties1234. Many of outstanding properties of graphene are closely related to its atomic-layer thickness and large surface areas5678.…”

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confidence: 99%

The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure

Tang

Zhang

et al. 2014

Sci Rep

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Three-dimensional (3D) hybrid layered materials receive a lot of attention because of their outstanding intrinsic properties and wide applications. In this work, the stability and electronic structure of three-dimensional graphene-MoS2 (3DGM) hybrid structures are examined based on first-principle calculations. The results reveal that the 3DGMs can easily self-assembled by graphene nanosheet and zigzag MoS2 nanoribbons, and they are thermodynamically stable at room temperature. Interestingly, the electronic structures of 3DGM are greatly related to the configuration of joint zone. The 3DGM with odd-layer thickness MoS2 nanoribbon is semiconductor with a small band gap of 0.01–0.25 eV, while the one with even-layer thickness MoS2 nanoribbon exhibits metallic feature. More importantly, the 3DGM with zigzag MoS2 nanoribbon not only own the large surface area and effectively avoid the aggregation between the different nanoribbons, but also can remarkably enhance Li adsorption interaction, thus the 3DGM have the great potential as high performance lithium ion battery cathodes.

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confidence: 99%

The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure

Tang

Zhang

et al. 2014

Sci Rep

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“…In analog to graphene 34 35 36 , array of defects can be reconstructed from divacancies plus a Stone-Wales (SW) transformation. This leads to the formation of a double-pentagon double-heptagon structure (d5d7; Fig.…”

Section: Resultsmentioning

confidence: 99%

“…1j – both having 6 vacancies in the (6 × 6) supercell – and found that the stability of the system can be dramatically enhanced when the vacancies are arranged in a line (3.59 vs. 6.63 eV for ELD and V 6 , respectively). In analog to graphene 35 , ELDs can significantly modify the electronic properties of silicene, which may transform semimetallic silicene into metallic.…”

Section: Resultsmentioning

confidence: 99%

Defects in Silicene: Vacancy Clusters, Extended Line Defects and Di-adatoms

et al. 2015

Sci Rep

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Defects are almost inevitable during the fabrication process, and their existence strongly affects thermodynamic and (opto)electronic properties of two-dimensional materials. Very recent experiments have provided clear evidence for the presence of larger multi-vacancies in silicene, but their structure, stability, and formation mechanism remain largely unexplored. Here, we present a detailed theoretical study of silicene monolayer containing three types of defects: vacancy clusters, extended line defects (ELDs), and di-adatoms. First-principles calculations, along with ab initio molecular dynamics simulations, revealed the coalescence tendency of small defects and formation of highly stable vacancy clusters. The 5|8|5 ELD – the most favorable extended defect in both graphene and silicene sheets – is found to be easier to form in the latter case due to the mixed sp2/sp3 hybridization of silicon. In addition, hybrid functional calculations that contain part of the Hatree-Fock exchange energy demonstrated that the introduction of single and double silicon adatoms significantly enhances the stability of the system, and provides an effective approach on tuning the magnetic moment and band gap of silicene.

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“…[3][4][5][6][7][8][9][10][11][12] Hypothetical one-dimensional-defect structures embedded in graphene and carbon nanotubes have been suggested from computer modeling. [13][14][15][16] A recent experimental realization of a type of extended line defect (585 ELD 17 ) has triggered a "gold rush" for the scientific interest of such derivatives. Hereafter, recently the focus of research in defected graphene has moved from point defects to extended line defects.…”

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confidence: 99%

Inducing extended line defects in graphene by linear adsorption of C and N atoms

Lin

et al. 2012

Applied Physics Letters

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We propose a possible approach for controlled formation of various 585 (containing pentagonal and octagonal carbon rings) extended line defects (ELDs) by linear adsorption of various kinds of atoms (C, N, B, O) on a graphene substrate, based upon density functional theory and molecular-dynamics (MD) simulations. We find out that the C and N atoms spontaneously transform to 585 ELDs while other elements find specific stable configurations. To confirm the feasibility of forming the ELD from line adsorption, investigation of the critical transformation conditions of the 585 ELD is involved based upon various adsorption models and adsorption densities.

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Energetics and dynamics of a new type of extended line defects in graphene

Cited by 15 publications

References 29 publications

The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure

The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure

Defects in Silicene: Vacancy Clusters, Extended Line Defects and Di-adatoms

Inducing extended line defects in graphene by linear adsorption of C and N atoms

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