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

Abstract

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.

A theoretical insight into phonon heat transport in graphene/biphenylene superlattice nanoribbons: a molecular dynamic study

“…Figure 5 depicts the temperature profile of a graphene/biphenylene hybrid nanoribbon with a length of 24 nm at room temperature and a temperature gradient of 40 K. The temperature profile of this hybrid nanoribbon exhibits a discontinuity at the interface position (placed in the middle) at which a significant temperature drop is recorded. This effect is attributed to the variation of atomic structure at the two sides of the interface which causes phonon scattering and consequently a temperature drop (T g ), which for our case equals to 18.4 K [30]. A similar behavior in the steady-state temperature profile for graphene-boron nitride heterostructure across its interface was reported by Li et al [31].…”

Effect of contact resistance on the electrical conductivity of polymer graphene nanocomposites to optimize the biosensors detecting breast cancer cells

“…Certain studies have shown that graphene nanocomposites exhibit a relatively low percolation threshold and more optimized electrical conductivity than CNT 23 . Generally, the high surface energy of graphene and their strong interactions attenuate their uniform dispersal in the polymer medium [24][25][26][27][28] .The conductivity of nanocomposites is commonly governed by the concentration, dimensions, conductivity, and dispersion features of nanoparticles 29,30 . Many models have been developed to assume the effects of various variables, such as polymer-filler interfacial energy (affecting dispersion level), tunneling effect, agglomeration, and waviness on the conductivity of polymer nanocomposites [31][32][33][34][35][36][37] .…”

“…Certain studies have shown that graphene nanocomposites exhibit a relatively low percolation threshold and more optimized electrical conductivity than CNT 23 . Generally, the high surface energy of graphene and their strong interactions attenuate their uniform dispersal in the polymer medium [24][25][26][27][28] .…”