Isotope Effect on the Thermal Conductivity of Graphene

Zhang, Hengji; Lee, Geunsik; Fonseca, Alexandre F.; Borders, Tammie L.; Cho, Kyeongjae

doi:10.1155/2010/537657

Cited by 68 publications

(60 citation statements)

References 24 publications

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“…Interatomic potential, one of the most dictating fundamentals that influence the accuracy of thermal conductivity [11] can conveniently represent these interactions in a realizable form. Literature reported that the original Tersoff [21] potential tends to overestimate the thermal conductivity of graphene structures [22,23] while original REBO potential [24], adaptive intermolecular REBO or AIREBO [25] are found to underestimate the experimental data on the same [23,26]. 2nd generation REBO potential produces a more reliable function for simultaneously predicting bond lengths, energies, and force constants than the original version of the REBO potential [27].…”

Section: Interatomic MD Potentialsmentioning

confidence: 99%

Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

et al. 2015

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The thermal conductivity of graphene nanoribbons (GNRs) has been investigated using equilibrium molecular dynamics (EMD) simulation based on Green-Kubo (GK) method to compare two interatomic potentials namely optimized Tersoff and 2nd generation Reactive Empirical Bond Order (REBO). Our comparative study includes the estimation of thermal conductivity as a function of temperature, length and width of GNR for both the potentials. The thermal conductivity of graphene nanoribbon decreases with the increase of temperature. Quantum correction has been introduced for thermal conductivity as a function of temperature to include quantum effect below Debye temperature. Our results show that for temperatures up to Debye temperature, thermal conductivity increases, attains its peak and then falls off monotonically. Thermal conductivity is found to decrease with the increasing length for optimized Tersoff potential. However, thermal conductivity has been reported to increase with length using 2nd generation REBO potential for the GNRs of same size. Thermal conductivity, for the specified range of width, demonstrates an increasing trend with the increase of width for both the concerned potentials. In comparison with 2nd generation REBO potential, optimized Tersoff potential demonstrates a better modeling of thermal Electronics 2015, 4 1110 conductivity as well as provides a more appropriate description of phonon thermal transport in graphene nanoribbon. Such comparative study would provide a good insight for the optimization of the thermal conductivity of graphene nanoribbons under diverse conditions.

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Section: Interatomic MD Potentialsmentioning

confidence: 99%

Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

et al. 2015

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“…49 Existing methods for modeling thermal transport in graphene and GNRs include atomistic techniques such as molecular dynamics (MD), 16,25,[50][51][52][53][54][55][56] non-equilibrium Green's functions (NEGF), [57][58][59][60] and…”

Section: Thermal Modeling Of Graphenementioning

confidence: 99%

Thermal properties of graphene: Fundamentals and applications

2012

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this preprint draft may differ slightly from the final published versionGraphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High inplane thermal conductivity is due to covalent sp 2 bonding between carbon atoms, whereas out-of-plane heat flow is limited by weak van der Waals coupling.Herein, we review the thermal properties of graphene, including its specific heat and thermal conductivity (from diffusive to ballistic limits) and the influence of substrates, defects, and other atomic modifications. We also highlight practical applications in which the thermal properties of graphene play a role. For instance, graphene transistors and interconnects benefit from the high in-plane thermal conductivity, up to a certain channel length. However, weak thermal coupling with substrates implies that interfaces and contacts remain significant dissipation bottlenecks. Heat flow in graphene or graphene composites could also be tunable through a variety of means, including phonon scattering by substrates, edges or interfaces. Ultimately, the unusual thermal properties of graphene stem from its 2D nature, forming a rich playground for new discoveries of heat flow physics and potentially leading to novel thermal management applications.MRS Bull. 37, 1273Bull. 37, (2012 Pop/Varshney/Roy 2 IntroductionGraphene is a two-dimensional (2D) material, formed of a lattice of hexagonally arranged carbon atoms. Graphene is typically referred to as a single layer of graphite, although common references also exist to bilayer or trilayer graphene. (See the introductory article in this issue.) Most thermal properties of graphene are derived from those of graphite and bear the imprint of the highly anisotropic nature of this crystal. 1 For instance, the in-plane covalent sp 2 bonds between adjacent carbon atoms are among the strongest in nature (slightly stronger than the sp 3 bonds in diamond), with a bonding energy of approximately 2 5.9 eV. By contrast, the adjacent graphene planes within a graphite crystal are linked by weak van der Waals interactions 2 (~50 meV) with a spacing 3 of h ≈ 3.35Å. Figure 1a displays the typical ABAB (also known as Bernal) stacking of graphene sheets within a graphite crystal.The strong and anisotropic bonding and the low mass of the carbon atomsgive graphene and related materials unique thermal properties. In this article we survey these unusual properties and their connection with the character of the underlying lattice vibrations. We examine both specific heat and thermal conductivity of graphene and related materials, and the conditions for achieving ballistic, scattering-free heat flow. We also investigate the role of atomistic lattice modifications and defects in tuning the thermal properties of graphene. Finally we explore the role of heat conduction in potential device applications and the possibility of architectures that allow control over the thermal anisotropy. Phonon dispersion of grapheneTo understand the thermal ...

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“…Additionally, several theoretical works were performed to explain the physical and transport properties of isotopeenriched samples, especially for graphene [16,20,21], singlewalled nanotubes [22], and boron nitride nanotubes [23]. In the aforementioned works, attention was paid primarily to the G band.…”

Section: Introductionmentioning

confidence: 99%

Probing carbon isotope effects on the Raman spectra of graphene with differentC13concentrations

et al. 2015

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A resonance Raman study of graphene samples with different 13 C isotopic concentrations and using different laser excitation energies is presented. The main Raman peaks (D, G, G * , and 2D) of graphene were measured and the dependence of their frequencies on the isotope atomic mass follows a simple harmonic oscillator relation. The G * and 2D double-resonance peak positions were measured as a function of the laser energy, and we observed that the slopes of the laser energy dependence are the same independently of isotope concentration. This result shows that isotopic substitution does not alter the electron and phonon dispersions near the K point of the graphene Brillouin zone. From the linewidth of G and 2D Raman peaks, we have also obtained a dependence of the phonon lifetime on the 13 C isotope concentration.

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Isotope Effect on the Thermal Conductivity of Graphene

Cited by 68 publications

References 24 publications

Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

Thermal properties of graphene: Fundamentals and applications

Probing carbon isotope effects on the Raman spectra of graphene with differentC13concentrations

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