Phonon thermal rectification in hybrid graphene-$\mathrm{C_{3}N}$: a molecular dynamics simulation

Farzadian, Omid; Razeghiyadaki, Amin; Spitas, Christos; Κώστας, Κωνσταντίνος

doi:10.1088/1361-6528/abb04b

Cited by 14 publications

(7 citation statements)

References 36 publications

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“…Moreover, thermal recti cation has also been seen in other systems. In graphene-C 3 N junction [19,20], graphene-C 3 B [21], graphene-pillared [22], radial recti cation [23], telescopic silicon nanowire [24], and so on. Thermal recti cation in ultra-narrow graphene with functionalized edge via NEMD simulation has been investigated.…”

Section: Introductionmentioning

confidence: 99%

Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study

Sharifi

Heidaryan

2022

J Mol Model

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In this study, the non-equilibrium molecular dynamics simulation (NEMD) has been used to evaluate the thermal properties, especially the recti cation of ultra-narrow edge-functionalized graphene with hydrogen atoms. The system's small width equals 4.91 Å (equivalent to two hexagonal rings). The dependence of the thermal recti cation on the mean temperature, hydrogen concentration, and temperature difference between the two baths was investigated. Results reveal that the thermal recti cation increases up to 100% at 550 K by increasing the mean temperature. Also, it is disclosed that hydrogen concentration plays a vibrant role in thermal recti cation. Furthermore, a thoroughgoing recti cation is obtained in the half fully hydrogenated system due to maximum phonon scattering at the interface. Furthermore, the effects of temperature difference of baths ΔT on thermal recti cation has been calculated. As a result, the thermal recti cation decreases even though the current heat increases with ΔT. Finally, the thermal resistance at the interface using a mismatching factor between the twophonon density of states (DOS) on both sides of the interface has been explained.

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Section: Introductionmentioning

confidence: 99%

Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study

Sharifi

Heidaryan

2022

J Mol Model

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“…Graphene, sp 2 -hybridized carbon, with honeycomb crystal lattice, has received considerable attention from its first production due to possessing outstanding features such as superior Young’s modulus (1000–1500 GPa) 1 , high adsorption capacity 2 , excellent thermal conductivity (5000 W m −1 K −1 ) 3 – 5 , desirable electrical conductivity (2000s m −1 ) 6 , and large surface area (2630 m 2 g −1 ) 7 . Therefore, graphene supports various fields such as biological, environmental, and engineering applications 8 – 13 .…”

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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“…From the first exfoliation of graphite to graphene synthesis, two-dimensional (2D) nanomaterials have become worth of profound consideration. Graphene, sp 2 -hybridized carbon known for its honeycomb crystal lattice, shows an outstanding electrical conductivity 1 , Young's modulus 2 , thermal conductivity 3 , 4 , adsorption capacity 5 , and surface area 6 , which are needed for various biological, environmental, and engineering applications 7 – 12 . However, the semiconductor and transistor applications of graphene are challenging due to its zero bandgap.…”

Section: Introductionmentioning

confidence: 99%

Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study

Dehaghani

Habibzadeh

Farzadian

et al. 2022

Sci Rep

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Optimization of thermal conductivity of nanomaterials enables the fabrication of tailor-made nanodevices for thermoelectric applications. Superlattice nanostructures are correspondingly introduced to minimize the thermal conductivity of nanomaterials. Herein we computationally estimate the effect of total length and superlattice period ($$l_{p}$$ l p ) on the thermal conductivity of graphene/graphane superlattice nanoribbons using molecular dynamics simulation. The intrinsic thermal conductivity ($$\kappa_{\infty }$$ κ ∞ ) is demonstrated to be dependent on $$l_{p}$$ l p . The $$\kappa_{\infty }$$ κ ∞ of the superlattice, nanoribbons decreased by approximately 96% and 88% compared to that of pristine graphene and graphane, respectively. By modifying the overall length of the developed structure, we identified the ballistic-diffusive transition regime at 120 nm. Further study of the superlattice periods yielded a minimal thermal conductivity value of 144 W m−1 k−1 at $$l_{p}$$ l p = 3.4 nm. This superlattice characteristic is connected to the phonon coherent length, specifically, the length of the turning point at which the wave-like behavior of phonons starts to dominate the particle-like behavior. Our results highlight a roadmap for thermal conductivity value control via appropriate adjustments of the superlattice period.

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Phonon thermal rectification in hybrid graphene-$\mathrm{C_{3}N}$: a molecular dynamics simulation

Cited by 14 publications

References 36 publications

Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study

Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study

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

Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study

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