Reducing the thermal conductivity of carbon nanotubes below the random isotope limit

Stoltz, Gabriel; Mingo, Natalio; Mauri, Francesco

doi:10.1103/physrevb.80.113408

Cited by 18 publications

(20 citation statements)

References 20 publications

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“…[17][18][19][20][21] It was shown that randomly distributed isotopes in single-walled carbon nanotubes (SWCNTs) may drastically reduce thermal conductivity, e.g., by more than a factor of two. [12][13][14][15]22 This phenomenon was earlier reported experimentally in bulk materials like diamond a) Email: f.leroy@theo.chemie.tu-darmstadt.de b) Email: boehm@theo.chemie.tu-darmstadt.de where thermal conductivity can be reduced by approximately 30% when the 13 C isotope fraction is increased from 0.07% to 1%. 23,24 More recently, an isotope induced reduction in thermal conductivity by approximately a factor of two was experimentally characterized in graphene when the 13 C content was changed from 0.01% to 50%.…”

Section: Introductionmentioning

confidence: 80%

Influence of longitudinal isotope substitution on the thermal conductivity of carbon nanotubes: Results of nonequilibrium molecular dynamics and local density functional calculations

Leroy

Schulte

Balasubramanian

et al. 2014

The Journal of Chemical Physics

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We report reverse nonequilibrium molecular dynamics calculations of the thermal conductivity of isotope substituted (10,10) carbon nanotubes (CNTs) at 300 K. (12)C and (14)C isotopes both at 50% content were arranged either randomly, in bands running parallel to the main axis of the CNTs or in bands perpendicular to this axis. It is found that the systems with randomly distributed isotopes yield significantly reduced thermal conductivity. In contrast, the systems where the isotopes are organized in patterns parallel to the CNTs axis feature no reduction in thermal conductivity when compared with the pure (14)C system. Moreover, a reduction of approximately 30% is observed in the system with the bands of isotopes running perpendicular to the CNT axis. The computation of phonon dispersion curves in the local density approximation and classical densities of vibrational states reveal that the phonon structure of carbon nanotubes is conserved in the isotope substituted systems with the ordered patterns, yielding high thermal conductivities in spite of the mass heterogeneity. In order to complement our conclusions on the (12)C-(14)C mixtures, we computed the thermal conductivity of systems where the (14)C isotope was turned into pseudo-atoms of 20 and 40 atomic mass units.

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Section: Introductionmentioning

confidence: 80%

Influence of longitudinal isotope substitution on the thermal conductivity of carbon nanotubes: Results of nonequilibrium molecular dynamics and local density functional calculations

Leroy

Schulte

Balasubramanian

et al. 2014

The Journal of Chemical Physics

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“…31,32 In the case of carbon nanotubes, important effects of clustering on the thermal conductivity have been theoretically predicted. 10 It might then be possible to mix two isotopic sources of fullerenes similarly as described above, to produce graphitic structures with isotopic clusters. Graphitization in this way has been recently demonstrated.…”

Section: A Suggested Route Toward Synthesizing Isotopic-cluster Grmentioning

confidence: 99%

Cluster scattering effects on phonon conduction in graphene

et al. 2010

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The phonon-scattering cross section associated with isotopic clusters is evaluated from first principles and used to estimate the reduction in thermal conductance of wide graphene samples. A strong sensitivity of the thermal conductivity toward clustering is predicted for micrometer-sized samples at low temperatures. Important differences are obtained between the atomistically computed cross section, and existing analytical approximations, emphasizing the importance of atomistic investigations of thermal transport. Finally, possible techniques are suggested for synthesizing graphene containing isotopic clusters.

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“…We obtain the transmission according to T (ω) = N ch /(1 + L/2ℓ(ω)) instead of Eq. (18), in order to take the contact resistance into account. T (ω) for ω < 70 cm −1 is obtained by linearly interpolating between T between ω = 0 to 70 cm −1 , where T = 4 at ω = 0.…”

Section: B Edge Disordered Graphene Nanoribbonsmentioning

confidence: 99%

“…16 In contrast to carbon nanotubes, graphene nanoribbons (GNRs) offer additional sources of potential phonon scattering and localization because of the presence of irregular edges and enhanced chemical and structural reactivity that could affect low-energy phonon modes. 17 Other suggestions include the design of heterostructures made from CNTs 18 or pristine graphene mixed with disordered (isotope impurities) GNRs 19 , or selective functionalization of GNRs via grafted hydrogen impurities.…”

Section: Introductionmentioning

confidence: 99%

Efficient linear scaling method for computing the thermal conductivity of disordered materials

Sevinçli

Roche

et al. 2011

Phys. Rev. B

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An efficient order−N real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator and the Lanczos tridiagonalization scheme, efficiently treats the propagation of phonon wave-packets in real-space and the phonon diffusion coefficients. The mean free paths and the thermal conductance can be determined from the diffusion coefficients. These quantities can be extracted simultaneously for all frequencies, which is another advantage in comparison with the Green's function based approaches. Additionally, multiple scattering phenomena can be followed through the time dependence of the diffusion coefficient deep into the diffusive regime, and the onset of weak or strong phonon localization could possibly be revealed at low temperatures for thermal insulators. The accuracy of our computational scheme is demonstrated by comparing the calculated phonon mean free paths in isotope-disordered carbon nanotubes with Landauer simulations and analytical results. Then, the upscalibility of the method is illustrated by exploring the phonon mean free paths and the thermal conductance features of edge disordered graphene nanoribbons having widths of ∼20 nanometers and lengths as long as a micrometer, which are beyond the reach of other numerical techniques. It is shown that, the phonon mean free paths of armchair nanoribbons are smaller than those of zigzag nanoribbons for the frequency range which dominate the thermal conductance at low temperatures. This computational strategy is applicable to higher dimensional systems, as well as to a wide range of materials.

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Reducing the thermal conductivity of carbon nanotubes below the random isotope limit

Cited by 18 publications

References 20 publications

Influence of longitudinal isotope substitution on the thermal conductivity of carbon nanotubes: Results of nonequilibrium molecular dynamics and local density functional calculations

Influence of longitudinal isotope substitution on the thermal conductivity of carbon nanotubes: Results of nonequilibrium molecular dynamics and local density functional calculations

Cluster scattering effects on phonon conduction in graphene

Efficient linear scaling method for computing the thermal conductivity of disordered materials

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