Molecular dynamics investigation of mechanical properties of single-layer phagraphene

Shirazi, Ali Hossein Nezhad

doi:10.1007/s11709-018-0492-4

Cited by 16 publications

(9 citation statements)

References 58 publications

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“…Phagraphene exhibits semi‐metallic band structure along with asymmetric Dirac cone along the

Y-\Gamma

direction. [ 20,49 ] Previous study regarding ab initio MD analysis of phagraphene dictates that the structure retains its potential morphology without any significant distortions up to a temperature of 1000 K. [ 33 ] That is why we have checked TE variations of phagraphene at room temperature as well as at some higher temperature regime. In this numerical computations, electrical conductivity (σ) and electronic part of thermal conductivity (

\kappa _e

) depends on τ, whereas Seebeck response is independent of τ.…”

Section: Resultsmentioning

confidence: 99%

“…Molecular dynamics simulations have revealed that monolayer phagraphene experiences ductile behavior along zigzag direction under uniaxial strain. [33] The phagraphene sheet has a high Young's modulus ≈ 800 GPa (comparable to graphene's 1000 GPa) due to dense atomic packing. [34,35] Both carbon nanotubes (CNTs) and phagraphene nanotubes (PhaNTs) exhibit similar brittle fracture mechanisms between 15% to 20% of fractural strains.…”

Section: Introductionmentioning

confidence: 99%

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Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

Ghosh

Ghosal

Jana

2022

Advcd Theory and Sims

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Phagraphene is a theoretically predicted sp 2 hybridized, se-mimetallic allotrope of graphene. The semimetallic nature of phagraphene is robust against external strain and B-N co-doping. Being experimentally realized in a nanoribbon form, this is quite fascinating in the present scenario. In this theoretical study, optical and thermoelectric properties of phagraphene and its site-dependent B-N co-doped analogous configurations are critically investigated employing density functional theory. As a consequence of inherent rectangular symmetry and direction-dependent behavior of the structures, anisotropic optical responses are obtained. The strain-induced optical responses further confirm these observations. Different positions of the optical peaks for distinct configurations lead to an elegant way of structural identifications. The absorption spectra of the structures reveal that low-energy optical transitions take place due to p z orbitals. Besides, static dielectric constant and refractive index are enhanced for the co-doped structures. Furthermore, the thermoelectric responses of the structures are explored by adapting the semi-classical Boltzmann transport equation. Importantly, a significantly higher figure of merit has been perceived, which is quite uncommon among graphene allotropes.

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“…Phagraphene exhibits semi‐metallic band structure along with asymmetric Dirac cone along the

Y-\Gamma

\kappa _e

) depends on τ, whereas Seebeck response is independent of τ.…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

Ghosh

Ghosal

Jana

2022

Advcd Theory and Sims

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“…For the uniaxial tensile simulations, the periodic simulation box size along the loading direction was increased gradually. In order to observe the uniaxial stress-conditions, the simulation box size along the sheet perpendicular direction of loading was adjusted to reach a negligible stress [62][63][64][65]. After the adjustments of the simulation box sizes and accordingly rescaling the atomic positions, an energy minimization step within the conjugate gradient method was conducted to allow the rearrangement of atomic positions.…”

Section: Resultsmentioning

confidence: 99%

N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne lattices: first-principles investigation of mechanical, optical and electronic properties

et al. 2019

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Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices, with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and energy storage systems. During the last year, B-and N-graphdiyne nanomembranes were experimentally realized. Motivated by the latest experimental advances, in this work we predicted novel N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne 2D lattices. We then conducted density functional theory simulations to obtain the energy minimized structures and explore the mechanical, thermal stability, electronic and optical characteristics of these novel porous nanosheets. Acquired theoretical results reveal that the predicted carbon-based lattices are thermally stable. It was moreover found that these novel 2D nanostructures can exhibit remarkably high tensile strengths or stretchability. The electronic structure analysis reveals semiconducting electronic character for the predicted monolayers. Moreover, the optical results indicate that the first absorption peaks of the imaginary part of the dielectric function for these novel porous lattices along the in-plane directions are in the visible, IR and near-IR (NIR) range of light. This work highlights the outstanding properties of graphdiyne/graphyne lattices and recommends them as promising candidates to design stretchable energy storage and nanoelectronics systems.

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“…For instance, silver nanoparticles embedded in textiles can kill odor-causing bacteria; nanofiber coatings on textiles can stop liquid penetration; novel nanomaterials on fabrics can also absorb perspiration and wick it away; and titanium nanoparticles embedded in textiles can inhibit UV rays from penetrating through the fabric, etc 1 .Many researches have been extensively conducted to understand the fundamental behavior of micro-and nano-structures such as micro-/nano-scale beams 2,3 , plates 4,5 , surface coating 6-8 and indentations 9,10 . Most of the existing studies can be divided into three main groups based on the underlying methodology and procedure employed: one associated with experimental investigations [11][12][13] and the other two concerning discrete-based [14][15][16][17][18] and continuum-based mathematical modelings. In the past decades, simulations based on continuum-based mathematical models have been progressively offered as viable alternatives.…”

mentioning

confidence: 99%

“…Many researches have been extensively conducted to understand the fundamental behavior of micro-and nano-structures such as micro-/nano-scale beams 2,3 , plates 4,5 , surface coating 6-8 and indentations 9,10 . Most of the existing studies can be divided into three main groups based on the underlying methodology and procedure employed: one associated with experimental investigations [11][12][13] and the other two concerning discrete-based [14][15][16][17][18] and continuum-based mathematical modelings. In the past decades, simulations based on continuum-based mathematical models have been progressively offered as viable alternatives.…”

mentioning

confidence: 99%

Elastic solution of surface loaded layer with couple and surface stress effects

Lawongkerd

Wongviboonsin

et al. 2023

Sci Rep

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In this study, an elastic solution of an axisymmetrically surface-loaded thin layer resting on a rigid substrate is established by taking the surface stress and material microstructural effects into account. Derived solutions provide not only a means to investigate the size effects on the mechanical response but also a set of fundamental solutions essential for tackling contact problems in a micro/nano scale. In the formulation, the couple stress and surface elasticity theories are adopted to simulate the microstructured bulk layer and the surface material, respectively. A general solution of an elastic field within the bulk layer is obtained first by Hankel transform method and subsequently used together with the surface equations and boundary conditions to form a set of conditions essential for determining all unknown constants. After being fully tested with available benchmark solutions, results are used to study the role of surface and couple stresses on the load transferring mechanism to the substrate and its size-dependent characteristic for a wide range of external length scales relative to the internal length scales.

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Molecular dynamics investigation of mechanical properties of single-layer phagraphene

Cited by 16 publications

References 58 publications

Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne lattices: first-principles investigation of mechanical, optical and electronic properties

Elastic solution of surface loaded layer with couple and surface stress effects

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