Insulating behavior of an amorphous graphene membrane

Tuan, Dinh Van; Kumar, Avishek; Roche, Stephan; Ortmann, Frank; Thorpe, M. F.; Ordejón, Pablo

doi:10.1103/physrevb.86.121408

Cited by 43 publications

(37 citation statements)

References 49 publications

(36 reference statements)

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“…Although DFT methods are currently able to handle systems with hundreds or even thousands of atoms, 49,50 and have been thoroughly applied to large-scale graphene-related problems, [51][52][53][54] they are still computationally challenging and demanding. Therefore, TB has been the method of choice for the study of disordered and inhomogeneous system 42,[55][56][57][58][59][60][61][62][63][64][65][66][67] materials nanostructured in large scales (nanoribbons, ripples) [68][69][70][71][72][73][74][75][76] or in twisted multilayer materials. [77][78][79][80][81][82][83][84][85][86][87][88] While much of the theoretical work of graphenic materials has been based on TB-like approaches, the electronic properties of single-layer and few-layer dichalcogenides have been so far mainly investigated by means of DFT calculations, 5,6,[8][9]…”

Section: Introductionmentioning

confidence: 99%

Tight-binding model and direct-gap/indirect-gap transition in single-layer and multilayer MoS2

et al. 2013

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In this paper we present a paradigmatic tight-binding model for single-layer as well as multilayered semiconducting MoS 2 and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can be reproduced in terms of a tight-binding modeling of the single-layer hopping terms by simply adding the proper interlayer hoppings ruled by the chalcogenide atoms. We show that such a tight-binding model makes it possible to understand and control in a natural way the transition between a direct-gap band structure, in single-layer systems, and an indirect gap in multilayer compounds in terms of a momentum/orbital selective interlayer splitting of the relevant valence and conduction bands. The model represents also a suitable playground to investigate in an analytical way strain and finite-size effects.

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Section: Introductionmentioning

confidence: 99%

Tight-binding model and direct-gap/indirect-gap transition in single-layer and multilayer MoS2

et al. 2013

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“…Similar to the structures obtained in refs. [26][27][28][29] 5-, 6-and 7-atom rings were dominating. In all the systems about 58 − 65% of the rings were 6-atom rings followed by 5-atom (18 − 24%) and 7-atom (15 − 17%) rings.…”

Section: Resultsmentioning

confidence: 99%

“…Computational details will be given in this section and the results are compared with those from refs. [27][28][29][30][31][32][33][34].…”

Section: Introductionmentioning

confidence: 99%

A thermally driven differential mutation approach for the structural optimization of large atomic systems

Biswas

2017

The Journal of Chemical Physics

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A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating a thermal selection criterion, which makes it possible to reliably obtain low lying minima with just a small population size and is suitable for multimodal structural optimization. The method is tested on the structural optimization of amorphous graphene from unbiased atomic starting configurations. With just a population size of six systems, energetically very low structures are obtained. While each of the structures represents a distinctly different arrangement of the atoms, their properties, such as energy, distribution of rings, radial distribution function, coordination number, and distribution of bond angles, are very similar.

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“…Numerous characterizations were performed on the superior properties of the graphenes with realistic defects. One of the typical defects in graphene is the Stone-Wales defect [19,20]. Figure 4a shows a structure of 800 node hexagonal network with five Stone-Wales defects.…”

Section: Randomized Hexagonal Networkmentioning

confidence: 99%

Characterizations of Network Structures Using Eigenmode Analysis

Hyun

2015

Symmetry

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Abstract:We introduced an analysis to identify structural characterization of two-dimensional regular and amorphous networks. The analysis was shown to be reliable to determine the global network rigidity and can also identify local floppy regions in the mixture of rigid and floppy regions. The eigenmode analysis explores the structural properties of various networks determined by eigenvalue spectra. It is useful to determine the general structural stability of networks that the traditional Maxwell counting scheme based on the statistics of nodes (degrees of freedom) and bonds (constraints) does not provide. A visual characterization scheme was introduced to examine the local structure characterization of the networks. The eigenmode analysis is under development for various practical applications on more general network structures characterized by coordination numbers and nodal connectivity such as graphenes and proteins.

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Insulating behavior of an amorphous graphene membrane

Cited by 43 publications

References 49 publications

Tight-binding model and direct-gap/indirect-gap transition in single-layer and multilayer MoS2

Tight-binding model and direct-gap/indirect-gap transition in single-layer and multilayer MoS2

A thermally driven differential mutation approach for the structural optimization of large atomic systems

Characterizations of Network Structures Using Eigenmode Analysis

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