Effect of strain and defects on the thermal conductance of the graphene/hexagonal boron nitride interface

Song, Jieren; Xu, Zhonghai; He, Xiaodong; Cai, Chaocan; Bai, Yujiao; Miao, Linlin; Wang, Rongguo

doi:10.1039/d0cp01727b

Cited by 30 publications

(16 citation statements)

References 49 publications

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“…The effects of vacancy defects in grain boundary and strain on interfacial thermal conductivity of graphene-BN heterostructure nanosheet were shown in the theoretical works done by Son et al . 31 . However, vacancy defects were found as the leading cause of enhanced interfacial thermal conductance; however, with lower inherent thermal conductivity.…”

Section: Introductionmentioning

confidence: 99%

An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study

Dehaghani

Molaei

Yousefi

et al. 2021

Sci Rep

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Simulation of thermal properties of graphene hetero-nanosheets is a key step in understanding their performance in nano-electronics where thermal loads and shocks are highly likely. Herein we combine graphene and boron-carbide nanosheets (BC3N) heterogeneous structures to obtain BC3N-graphene hetero-nanosheet (BC3GrHs) as a model semiconductor with tunable properties. Poor thermal properties of such heterostructures would curb their long-term practice. BC3GrHs may be imperfect with grain boundaries comprising non-hexagonal rings, heptagons, and pentagons as topological defects. Therefore, a realistic picture of the thermal properties of BC3GrHs necessitates consideration of grain boundaries of heptagon-pentagon defect pairs. Herein thermal properties of BC3GrHs with various defects were evaluated applying molecular dynamic (MD) simulation. First, temperature profiles along BC3GrHs interface with symmetric and asymmetric pentagon-heptagon pairs at 300 K, ΔT = 40 K, and zero strain were compared. Next, the effect of temperature, strain, and temperature gradient (ΔT) on Kaptiza resistance (interfacial thermal resistance at the grain boundary) was visualized. It was found that Kapitza resistance increases upon an increase of defect density in the grain boundary. Besides, among symmetric grain boundaries, 5–7–6–6 and 5–7–5–7 defect pairs showed the lowest (2 × 10–10 m2 K W−1) and highest (4.9 × 10–10 m2 K W−1) values of Kapitza resistance, respectively. Regarding parameters affecting Kapitza resistance, increased temperature and strain caused the rise and drop in Kaptiza thermal resistance, respectively. However, lengthier nanosheets had lower Kapitza thermal resistance. Moreover, changes in temperature gradient had a negligible effect on the Kapitza resistance.

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Section: Introductionmentioning

confidence: 99%

An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study

Dehaghani

Molaei

Yousefi

et al. 2021

Sci Rep

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“…First, the overall VDOS of PDMS and h-BN is presented in Figure a for different DDs. From them, the VDOS characteristic peaks of h-BN are found to appear at about 18.4 and 44 THz, , while those of PDMS are located at frequencies of about 30–36 and 22 THz. In general, the high overlap between PDMS and h-BN means an effective phonon transport, which improves the λ i .…”

Section: Resultsmentioning

confidence: 99%

Influence of Surface Defects on the Thermal Conductivity of Hexagonal Boron Nitride/Poly(dimethylsiloxane) Nanocomposites: A Molecular Dynamics Simulation

Zhang

Jiang³

et al. 2021

Langmuir

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In this simulation, the reverse nonequilibrium molecular dynamics simulation is employed to explore how the surface defects in hexagonal boron nitride (h-BN) influence the thermal conductivity of poly(dimethylsiloxane) (PDMS)-based composites. First, the interfacial thermal conductivity and the intrinsic thermal conductivity of h-BN are obtained by tuning the defect density, the inhomogeneity of the defect distribution, and the number of h-BN layers. The defects enhance the interfacial thermal conductivity, especially for h-BNs with high inhomogeneity of the defect distribution and multilayer. However, the intrinsic thermal conductivity of h-BN is declined significantly by the defects. They can be explained well by the vibrational density of states of PDMS and h-BNs and their overlap. Then, by combining the effective medium approximation model with the simulation, the overall thermal conductivity of composites is obtained. It exhibits a gradual decrease with increasing defect density or reducing the inhomogeneity of the defect distribution. Meanwhile, the enhancement extent of the overall thermal conductivity by improving the concentration and size of h-BNs depends on the defect density and the defect distribution. Finally, the comparison between the simulation and experiment is discussed. In summary, our work provides some valuable insights into how the defect density, the defect distribution, and the number of layers influence the thermal conductivity of the PDMS-based composite.

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“…[145] The importance of γ strain for 𝑅 K is recently recognized for interfaces between 2D materials. [146,147] For heterojunctions formed under the hot press, the interdiffusion between two dissimilar materials can further form an alloy interface that can largely increase the 𝑅 K . [148] Despite decades of thermal studies on polycrystalline samples, few experimental studies can be found to reveal the 𝑅 K of a single GB.…”

Section: Thermal Measurements and Thermal Engineering Of Gbsmentioning

confidence: 99%

A Review on Phonon Transport within Polycrystalline Materials

Hao¹,

Garg²

2021

ES. Mater. Manuf.

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As one fundamental problem in materials science research, thermal transport across grain boundaries is critical to many energy-related applications. Due to the complexity of grain boundaries, the current understanding on how a grain boundary interacts with heat carriers is still in its infancy. This review summarizes the current progresses of this important topic, with its further extension to general interfaces. One focus is on major modeling and simulation techniques to predict the thermal resistance of a grain boundary. The corresponding thermal measurements of individual grain boundaries and grain-boundary thermal engineering are also discussed. A better understanding of the grain-boundary phonon transport is critical to many energy-related applications, where the concerned thermal transport within a polycrystalline material can be largely suppressed by grain boundaries.

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Effect of strain and defects on the thermal conductance of the graphene/hexagonal boron nitride interface

Abstract: In-plane heterojunctions, obtained by seamlessly joining two or more nanoribbon edges of isolated two-dimensional atomic crystals such as graphene and hexagonal boron nitride, are emerging as nanomaterials for the development of future multifunctional devices.

Cited by 30 publications

References 49 publications

An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study

An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study

Influence of Surface Defects on the Thermal Conductivity of Hexagonal Boron Nitride/Poly(dimethylsiloxane) Nanocomposites: A Molecular Dynamics Simulation

A Review on Phonon Transport within Polycrystalline Materials

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