Finite Temperature Lattice Properties of Graphene beyond the Quasiharmonic Approximation

Захарченко, К. В.; Katsnelson, M. I.; Fasolino, A.

doi:10.1103/physrevlett.102.046808

Cited by 462 publications

(478 citation statements)

References 37 publications

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“…where and L are the thickness and width of a graphene thin film respectively, and is the Poisson’s ratio which is predicted to be 0.1–0.3 for monolayer graphene [199,200]. However, the relation needs to be revised slightly when in-plane shear dominates the applied stress [198]: …”

Section: Disorders In Graphene Structurementioning

confidence: 99%

Structure of graphene and its disorders: a review

Gao

Lee

et al. 2018

Science and Technology of Advanced Materials

495

187

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Monolayer graphene exhibits extraordinary properties owing to the unique, regular arrangement of atoms in it. However, graphene is usually modified for specific applications, which introduces disorder. This article presents details of graphene structure, including sp2 hybridization, critical parameters of the unit cell, formation of σ and π bonds, electronic band structure, edge orientations, and the number and stacking order of graphene layers. We also discuss topics related to the creation and configuration of disorders in graphene, such as corrugations, topological defects, vacancies, adatoms and sp3-defects. The effects of these disorders on the electrical, thermal, chemical and mechanical properties of graphene are analyzed subsequently. Finally, we review previous work on the modulation of structural defects in graphene for specific applications.

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Section: Disorders In Graphene Structurementioning

confidence: 99%

Structure of graphene and its disorders: a review

Gao

Lee

et al. 2018

Science and Technology of Advanced Materials

495

187

View full text Add to dashboard Cite

show abstract

“…[49][50][51] This is a long-range carbon bond order potential, which has been employed earlier to carry out classical simulations of diamond, 50 graphite, 50 , liquid carbon, 52 as well as graphene layers. 5,31,[53][54][55] In particular, it was used to predict the carbon phase diagram comprising graphite, diamond, and the liquid, showing its accuracy by comparison of the predicted graphite-diamond line with experimental data. 56 In the case of graphene, this effective potential has been found to give a good description of elastic properties such as the Young's modulus.…”

Section: Methodsmentioning

confidence: 99%

“…These results are similar to those found in earlier classical Monte Carlo and MD simulations of graphene single In-plane surface (Å layers. 35,39,53 There are two competing effects which explain this temperature dependence of A , as discussed below.…”

Section: B Layer Areamentioning

confidence: 99%

“…In any case, one can use A as a helpful variable to carry out simulations of layered systems such as graphene, and indeed it is A which defines the area of the simulation cell in the (x, y) plane. This in-plane area has been studied earlier in several works 31,35,39,53,75 as a function of temperature and external stress, but one can argue that it is not necessarily a variable to which one can associate properties of a real material surface. This can be further illustrated by considering a "real" surface A (in 3D space) for graphene, as can be defined from the actual bonds between carbon atoms.…”

Section: B Layer Areamentioning

confidence: 99%

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Quantum effects in graphene monolayers: Path-integral simulations

Herrero

Ramı́rez

2016

The Journal of Chemical Physics

113

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Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finitetemperature properties were analyzed in the range from 12 to 2000 K, by using the LCBOPII effective potential. To assess the magnitude of quantum effects in structural and thermodynamic properties of graphene, classical molecular dynamics simulations have been also performed. Particular emphasis has been laid on the atomic vibrations along the out-of-plane direction. Even though quantum effects are present in these vibrational modes, we show that at any finite temperature classical-like motion dominates over quantum delocalization, provided that the system size is large enough. Vibrational modes display an appreciable anharmonicity, as derived from a comparison between kinetic and potential energy of the carbon atoms. Nuclear quantum effects are found to be appreciable in the interatomic distance and layer area at finite temperatures. The thermal expansion coefficient resulting from PIMD simulations vanishes in the zero-temperature limit, in agreement with the third law of thermodynamics.

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“…We use graphenelike Lamé parameters from [77]: λ = 32.0 J/m 2 and µ = 160.2 J/m 2 . (Equivalently, c l = 2.14 × 10 4 m/s and c t = 1.44 × 10 4 m/s.)…”

Section: A the Finite-difference Time-domain (Fdtd) Methods For The Ementioning

confidence: 99%

Rayleigh waves, surface disorder, and phonon localization in nanostructures

2016

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We introduce a technique to calculate thermal conductivity in disordered nanostructures: a finitedifference time-domain (FDTD) solution of the elastic wave equation combined with the Green-Kubo formula. The technique captures phonon wave behavior and scales well to nanostructures that are too large or too surface disordered to simulate with many other techniques. We investigate the role of Rayleigh waves and surface disorder on thermal transport by studying graphenelike nanoribbons with free edges (allowing Rayleigh waves) and fixed edges (prohibiting Rayleigh waves). We find that free edges result in a significantly lower thermal conductivity than fixed ones. Free edges both introduce Rayleigh waves and cause all low-frequency modes (bulk and surface) to become more localized. Increasing surface disorder on free edges draws energy away from the center of the ribbon and toward the disordered edges, where it gets trapped in localized surface modes. These effects are not seen in ribbons with fixed boundary conditions and illustrate the importance of phonon surface modes in nanostructures.

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Finite Temperature Lattice Properties of Graphene beyond the Quasiharmonic Approximation

Cited by 462 publications

References 37 publications

Structure of graphene and its disorders: a review

Structure of graphene and its disorders: a review

Quantum effects in graphene monolayers: Path-integral simulations

Rayleigh waves, surface disorder, and phonon localization in nanostructures

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