Structural and Electronic Properties of Rippled Graphene with Different Orientations of Stone-Wales Defects: First-Principles Study

Talla, Jamal A.; Almahmoud, Emad; Al-Khaza’leh, Khaled; Abu-Farsakh, Hazem

doi:10.1134/s1063782621070198

Cited by 11 publications

(10 citation statements)

References 53 publications

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“…These triangular-shaped ripples can also be discussed as a stack of the bends of graphene flats. Since the ripples of similar shape were also reported for slightly larger [47][48][49][50] and smaller supercells [52], the shape of observed ripples can be described as independent of supercell size. Note that the ratio of the height to width of the ripples used in previous works as a numerical characteristic of corrugations [16,42] cannot be applied for triangular-shaped ripples owing to the difficulties with recognizing the ripple's edges and therefore, the width of the ripples cannot be defined.…”

Section: Simulation Of Non-hydrogenated Ripplessupporting

confidence: 70%

“…[3][4][5]16,18,25,41] vs. Refs. [27,31,42,[47][48][49][50]). The forces and total energies were optimized with an accuracy of 0.04 eV Å −1 and 1.0 meV/cell (or less than 0.02 meV/atom), respectively.…”

Section: Methodsmentioning

confidence: 99%

“…In the recent decade, the general standard approach to the simulation of graphene ripples was developed. The imitation of the ripples in graphene is the combination of inplane compression of the graphene sheet with initial out-of-plane shift of several atoms in a relatively large supercell (usually containing more than 200 carbon atoms) and following optimization of only atomic structure with a fixed lattice constant [47][48][49][50]. In our work, we used the same approach to modeling the ripples in graphene and graphane.…”

Section: Methodsmentioning

confidence: 99%

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Compression-Induced Dehydrogenation of Graphene: Insight from Simulations

Boukhvalov,

Osipov

2023

Hydrogen

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In this work, we reported the results of systematic studies of various configurations of chemically adsorbed hydrogen atoms on the surface of corrugated graphene induced by in-plane uniaxial compression. Different magnitudes of the substrate corrugations have been considered. Results of the calculations demonstrate the visible difference in the electronic structure of corrugated non-hydrogenated graphene, contrary to the absence of a visible effect of corrugation of graphene. The reciprocal effect of corrugation and local hydrogenation on the permeation of protons (H+) throughout the graphene membrane is also discussed. Results of the periodic DFT calculations demonstrate that binding energy between graphene and large hydrogen clusters drastically decreases with increasing the magnitudes of the corrugation graphene substrate. A similar effect of decreasing hydrogen binding energies was also observed for corrugated graphane. The obtained results can be used to control the release of hydrogen from graphene by switching mechanical stress on and off without applying additional heat.

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Section: Simulation Of Non-hydrogenated Ripplessupporting

confidence: 70%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Compression-Induced Dehydrogenation of Graphene: Insight from Simulations

Boukhvalov,

Osipov

2023

Hydrogen

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“…[94] Due to the excellent physical properties of graphene, such as its ultrathin nature (atomic layer distance of ≈0.34 nm), high conductivity, [98] high light transmittance, and excellent thermal conductivity, it has been widely studied by scholars in various research fields at home and abroad. [99][100][101][102] It is worth mentioning that graphene has high electron mobility at room temperature [103] and can achieve a tunable optical response by changing the Fermi level or etching patterns, and at the same time, graphene can easily combine with other metamaterials. [104] This provides graphene as a solution for modulated terahertz metamaterials: the addition of graphene materials improves the tunability of the overall device, the metamaterial structure can improve the interaction between terahertz waves and the thin layers of graphene atoms, and the two are unified and mutually reinforcing.…”

Section: Graphenementioning

confidence: 99%

A Review: Active Tunable Terahertz Metamaterials

Li,

Chen,

Yan

et al. 2024

Advanced Photonics Research

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The diversity and practicability of terahertz metamaterials have experienced rapid development in the past decade due to the increasing demand for various devices. This topic has attracted significant interest from researchers. Among the key functional devices in terahertz metamaterial systems, the active control ability of terahertz metamaterials is highly valuable and captivating. This implies that the electromagnetic properties of metamaterials can be modulated over a wide dynamic range by external stimuli. This review categorizes the different types of tunable terahertz metamaterials based on the external stimuli to which they respond, namely, mechanical modulation, electrical modulation, magnetic modulation, and optical modulation. Mechanically modulated devices offer simple yet efficient modulation, while electrical and magnetic modulation provide effective active modulation through electrical mechanisms. Optical modulation, in contrast, focuses on incorporating various materials to achieve active modulation.

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“…The charge distributions of 2s, 2p x , 2p y , and 2p z orbitals and their deviation created a foundation of chemical environment important for devices used as energy storage. [ 151 ]…”

Section: Applications Of Sw Defect In Graphenementioning

confidence: 99%

Stone–Wales Defect in Graphene

Tiwari

Pandey

et al. 2023

Small

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Abstract2D graphene the most investigated structures from nanocarbon family studied in the last three decades. It is projected as an excellent material useful for quantum computing, artificial intelligence, and next generation advanced technologies. Graphene exists in several forms and its extraordinary thermal, mechanical, and electronic properties, principally depend on the kind of perfection of the hexagonal atomic lattice. Defects are always considered as undesired components but certain defects in graphene could be an asset for electrochemistry and quantum electronics due to the engineered electronclouds and quantum tunnelling. The authors carefully discuss the Stone‐Wales imperfections in graphene and its derivatives comprehensively. A specific emphasis is focused on the experimental and theoretical aspects of the Stone‐Wales defects in graphene with respect to structure‐property relationships. The corroboration of extrinsic defects like external atomic doping, functionalization, edge distortion in the graphene consisting of Stone‐Wales imperfections, which are very significant in designing graphene‐based electronic devices, are summarized.

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Structural and Electronic Properties of Rippled Graphene with Different Orientations of Stone-Wales Defects: First-Principles Study

Cited by 11 publications

References 53 publications

Compression-Induced Dehydrogenation of Graphene: Insight from Simulations

Compression-Induced Dehydrogenation of Graphene: Insight from Simulations

A Review: Active Tunable Terahertz Metamaterials

Stone–Wales Defect in Graphene

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