The dual role of interlayer crosslinks leads to an abnormal behavior of interlayer thermal resistance in multilayer graphene

Chen, Yan; Wan, Jing; Chen, Yang; Qin, Huasong; Liu, Yilun; Pei, Qing‐Xiang; Zhang, Yong‐Wei

doi:10.1016/j.ijthermalsci.2022.107871

Cited by 7 publications

(4 citation statements)

References 54 publications

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“…This is a result of the parallel connection of functional group–functional group heat transfer pathways. According to the thermoelectric analogy theory, the heat transfer performance is inversely proportional to the number of parallel channels. , Thus, the graphene–graphene ITR tends to converge as the functional group coverage increases. Overall, the graphene–graphene ITR of OH-G is sequentially lower than that of CH 3 -G, NH 2 -G, and F-G under the same functional group coverage due to their different interactions of atom pairs discussed above.…”

Section: Resultsmentioning

confidence: 99%

“…The graphene–graphene ITR mainly depends on the interfacial coupling strength. − Methods, such as increasing the number of layers, imposing stress, applying interlayer torsion, and bonding molecular chains, have been widely investigated to strengthen the interfacial coupling strength and reduce the graphene–graphene ITR. Sun et al found that attaching oxygen-containing functional groups was also an effective method in enhancing graphene–graphene interfacial coupling strength due to the formation of van der Waals and electrostatic forces.…”

Section: Introductionmentioning

confidence: 99%

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Interfacial Thermal Transport between Stacked Functionalized Graphene Nanoflakes

Zhang,

Shao,

Cao

et al. 2024

J. Phys. Chem. C

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Graphene functionalization has been widely used in improving the thermal transport of graphene/epoxy composites owing to its performance in enhancing thermal conductivity and facilitating the formation of graphene networks. However, the heat transfer law and mechanism between functionalized graphene remain unclear. In this paper, the effects of distribution, type, and coverage of functional groups on the graphene−graphene interfacial thermal resistance (ITR) are analyzed by nonequilibrium molecular dynamics simulations. The results demonstrate that the graphene−graphene ITR depends on the synthetic effect of the graphene−graphene interaction, graphene−functional group interaction, and interaction between functional groups. The heat transfer contributions of those three interactions vary with the relative positions between functional groups. Then, the potential distribution of graphene is evaluated to compare the effects of different types of functional groups. It indicates that the potential difference is mainly attributed to functional groups. Compared with methyl, amino, and fluorine groups, hydroxyl groups have the largest potential difference and interaction. As the coverage of functional groups increases, the ITR of methylated graphene, aminated graphene, and hydroxylated graphene decreases inversely, whereas that of fluorinated graphene increases first and then decreases inversely. This work provides practical importance for the design and application of functionalized graphene in composite materials.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Interfacial Thermal Transport between Stacked Functionalized Graphene Nanoflakes

Zhang,

Shao,

Cao

et al. 2024

J. Phys. Chem. C

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“…43 It is noted that defects in pure graphene tend to reduce the in-plane thermal conductivity of graphene due to defectinduced phonon scattering. 33,41,44 However, the interface heat transfer between graphene and Bi 2 Te 3 mainly depends on the cross-plane phonons of graphene and Bi 2 Te 3 . As defects changed the cross-plane phonon of graphene, leading to stronger cross-plane phonon coupling between graphene and Bi 2 Te 3 , the ITR decreases, or in other words, the interfacial thermal conductance increases.…”

Section: Effect Of Vacancy Defects In Graphenementioning

confidence: 99%

Insights into Interfacial Thermal Resistance in Bi₂Te₃/Graphene Composites for Thermoelectric Applications

Pei,

Guo,

Suwardi

et al. 2023

J. Phys. Chem. C

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Bismuth telluride (Bi2Te3), a thermoelectric material, has gained tremendous attention for its high thermoelectric figure of merit (ZT) at room temperature. Recent experimental studies have demonstrated that incorporating graphene into Bi2Te3 can further enhance the ZT by reducing the thermal conductivity and increasing the power factor of the Bi2Te3/graphene composites. The interfacial thermal resistance (ITR) between Bi2Te3 and graphene plays a crucial role in determining the thermal conductivities of these composites. In the present study, we investigate the ITR between Bi2Te3 and graphene using nonequilibrium molecular dynamics simulations. We systematically explore the effects of graphene layer number, defects in graphene, and mechanical strain on the ITR. Our results reveal that the ITR increases with an increase in the number of graphene layers, reaching a stabilized value at five layers. Furthermore, the presence of vacancy defects in graphene reduces the ITR, with a higher defect density leading to greater reduction in the ITR. Remarkably, the mechanical strain has a profound impact on the ITR. At a tensile strain of 2.5%, the ITR more than quadruples, while a compressive strain of 4% reduces the ITR by about 60% compared to the strain-free condition. These findings offer valuable insights for manipulating the ITR in Bi2Te3/graphene composites with enhanced thermoelectric performance.

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“…Guo等 [27] 研究了石墨烯层间sp 3 键沿纵向和横向分布对其热导率的影响, 横向分布的sp 3 键对双层石墨烯的热导率影响更大, 最高可使其热导率降低80%. 层间共价键不仅可以调控纳米结构面内的热导率, 对界面间的热导也有重要的影响 [28,29] . Chen等 [30] 研究了层间共价键对多层石墨烯层间热阻的影响, 发现多层石墨烯的层间热阻随着层间共价键的浓度增加呈现先升高后下降的趋势.…”

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Regulation of thermal conductivity of bilayer graphene nanoribbon through interlayer covalent bond and tensile strain

Li,

et al. 2023

Acta Phys. Sin.

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The interlayer bonding of graphene is a modification method of graphene, which can change the mechanical and conductivity of graphene, but also affect its thermal properties. In this paper, the non-equilibrium molecular dynamics method is used to study the thermal conductivity of bilayer graphene nanoribbon which is local carbon sp<sup>3</sup> hybridization (covalent bond formed between layers) under different concentration and angle of interlayer Covalent bond chain and different tensile strain. The mechanism of the change of the thermal conductivity of bilayer graphene nanoribbon is analyzed through the density of phonon states. The results are as follows. The thermal conductivity of bilayer graphene nanoribbon decreases with the increase of the interlayer covalent bond concentration due to the intensification of phonon scattering and the reduction of phonon group velocities and effective phonon mean free path. Moreover, the decrease rate of thermal conductivity depends on the distribution angle of covalent bond chain. With the increase of interlayer covalent bond concentration, when the interlayer covalent bond chain is parallel to the direction of heat flow, the thermal conductivity decreases the slowest because the heat transfer channel along the heat flow direction is gradually affected; when the interlayer covalent bond chain is at an angle to the direction of heat flow, the thermal conductivity decreases more rapidly, and the larger the angle, the faster the thermal conductivity decreases. The rapid decline of thermal conductivity is due to the formation of interfacial thermal resistance at the interlayer covalent bond chain, where strong phonon-interface scattering occurs. In addition, it is found that the thermal conductivity of bilayer graphene nanoribbon with interlayer bonding will be further reduced by tensile strain due to the intensification of phonon scattering and the reduction of phonon group velocities. The results show that the thermal conductivity of bilayer graphene nanoribbon can be controlled by interlayer bonding and tensile strain. These conclusions are of great significance for the design and thermal control of graphene based nanodevices.

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The dual role of interlayer crosslinks leads to an abnormal behavior of interlayer thermal resistance in multilayer graphene

Cited by 7 publications

References 54 publications

Interfacial Thermal Transport between Stacked Functionalized Graphene Nanoflakes

Interfacial Thermal Transport between Stacked Functionalized Graphene Nanoflakes

Insights into Interfacial Thermal Resistance in Bi₂Te₃/Graphene Composites for Thermoelectric Applications

Regulation of thermal conductivity of bilayer graphene nanoribbon through interlayer covalent bond and tensile strain

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The dual role of interlayer crosslinks leads to an abnormal behavior of interlayer thermal resistance in multilayer graphene

Cited by 7 publications

References 54 publications

Interfacial Thermal Transport between Stacked Functionalized Graphene Nanoflakes

Interfacial Thermal Transport between Stacked Functionalized Graphene Nanoflakes

Insights into Interfacial Thermal Resistance in Bi2Te3/Graphene Composites for Thermoelectric Applications

Regulation of thermal conductivity of bilayer graphene nanoribbon through interlayer covalent bond and tensile strain

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Insights into Interfacial Thermal Resistance in Bi₂Te₃/Graphene Composites for Thermoelectric Applications