Tunable thermal rectification in graphene nanoribbons through defect engineering: A molecular dynamics study

Wang, Yan; Chen, Siyu; Ruan, Xiulin

doi:10.1063/1.3703756

Cited by 97 publications

(90 citation statements)

References 29 publications

(42 reference statements)

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“…Pei et al [15] reported thermal rectification in the interface of carbon isotope doped graphene and found that tensile strain leads to an increase in the interfacial thermal resistance and thermal rectification. Wang et al [16] studied the thermal rectification effect in asymmetrically defected GNRs and the effects of design parameters. The optimum conditions for thermal rectification were recommended in their work.…”

Section: Introductionmentioning

confidence: 99%

Tunable thermal rectification in silicon-functionalized graphene nanoribbons by molecular dynamics simulation

Yuan

Sun

Wang

et al. 2015

International Journal of Thermal Sciences

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Section: Introductionmentioning

confidence: 99%

Tunable thermal rectification in silicon-functionalized graphene nanoribbons by molecular dynamics simulation

Yuan

Sun

Wang

et al. 2015

International Journal of Thermal Sciences

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“…It has been commonly used to explain TR across interfaces between two dissimilar materials. 4,11,26,27 The vibrational density of states (vDOS) in Figure 3a is computed as the Fourier transform of the out-of-plane component of the atomic velocity−velocity autocorrelation function. The vDOS is broadened when cutting a bulk graphene into a nanoribbon where edges are present.…”

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confidence: 99%

Phonon Lateral Confinement Enables Thermal Rectification in Asymmetric Single-Material Nanostructures

et al. 2014

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We show that thermal rectification (TR) in asymmetric graphene nanoribbons (GNRs) is originated from phonon confinement in the lateral dimension, which is a fundamentally new mechanism different from that in macroscopic heterojunctions. Our molecular dynamics simulations reveal that, though TR is significant in nanosized asymmetric GNRs, it diminishes at larger width. By solving the heat diffusion equation, we prove that TR is indeed absent in both the total heat transfer rate and local heat flux for bulk-size asymmetric single materials, regardless of the device geometry or the anisotropy of the thermal conductivity. For a deeper understanding of why lateral confinement is needed, we have performed phonon spectra analysis and shown that phonon lateral confinement can enable three possible mechanisms for TR: phonon spectra overlap, inseparable dependence of thermal conductivity on temperature and space, and phonon edge localization, which are essentially related to each other in a complicated manner. Under such guidance, we demonstrate that other asymmetric nanostructures, such as asymmetric nanowires, thin films, and quantum dots, of a single material are potentially high-performance thermal rectifiers. KEYWORDS: Thermal rectification, phonon lateral confinement, phonon localization, edge/surface effect, molecular dynamics, phonon spectra I nspired by the impact of electric diodes on the electronics industry, extensive attention has been given to the search of rectification of various other transport processes.1−3 Thermal rectification (TR) is a diode-like behavior where the heat current changes in magnitude when the applied temperature (T) bias is reversed in direction. A perfect thermal rectifier would be one that is highly thermal conductive in one direction while insulating in the other, and it is expected to work as a promising thermal management component of electronics as chip size continues decreasing or as a stand-alone thermally driven computing system replacing the electronic ones in certain conditions.Numerous studies have predicted or demonstrated the existence of TR in bulk or nanosized systems, most of which are heterojunctions (HJ) or graded systems.3−11 For twosegment systems, TR was usually attributed to the different Tdependence of the thermal conductivity (κ), 5,7 and for interfaces TR has been interpreted as the different phonon spectra mismatch before and after reversing the applied T bias. Phonon localization was suggested to play a role as well. 12,13 Recently, TR was also predicted to occur in asymmetric pristine carbon nanostructures, 13−17 which are composed of a single material and are attractive for their simple structure and high thermal conductance. 18 However, the origin of TR in such homogeneous nanostructures remains unclear. In this work, we have observed, using molecular dynamics and analytical derivations, that phonon confinement in the lateral dimension is required for TR to occur in asymmetric homogeneous structures made of a single material. We further show that...

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“…However, there exist various strategies for reducing L of graphene through nanoengineering, for example, by introducing isotopes [76][77][78], vacancies [79][80][81][82], nanoholes [83,84], dislocations, or grain boundaries. Cutting graphene into graphene nanoribbon was also found to be effective in reducing its L , which arises from a combination of enhanced phonon-boundary scattering [85][86][87] and phonon-edge localization [37,55,56].…”

Section: Graphene and Graphene Nanoribbonsmentioning

confidence: 99%

Carbon-Based Materials for Thermoelectrics

Chakraborty

Zahiri

et al. 2018

Advances in Condensed Matter Physics

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This article reviews the recent progress towards achieving carbon-based thermoelectric materials. A wide range of experimental and computational studies on carbon allotropes and composites is covered in this review paper. Specifically, we discuss the strategies for engineering graphene, graphene nanoribbon, graphene nanomesh, graphene nanowiggle, carbon nanotube (CNT), fullerene, graphyne, and carbon quantum dot for better thermoelectric performance. Moreover, we discuss the most recent advances in CNT/graphene-polymer composites and the related challenges and solutions. We also highlight the important charge and heat transfer mechanisms in carbon-based materials and state-of-the-art strategies for enhancing thermoelectric performance. Finally, we provide an outlook towards the future of carbon-based thermoelectrics.

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Tunable thermal rectification in graphene nanoribbons through defect engineering: A molecular dynamics study

Cited by 97 publications

References 29 publications

Tunable thermal rectification in silicon-functionalized graphene nanoribbons by molecular dynamics simulation

Tunable thermal rectification in silicon-functionalized graphene nanoribbons by molecular dynamics simulation

Phonon Lateral Confinement Enables Thermal Rectification in Asymmetric Single-Material Nanostructures

Carbon-Based Materials for Thermoelectrics

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