An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study
Dehaghani M.Z. Molaei F. Yousefi F. Sajadi S.M. Esmaeili A. Mohaddespour A. Farzadian O. Habibzadeh S. Mashhadzadeh A.H. Spitas C. Saeb M.R.
December 2021Nature Research
Scientific Reports
2021#11Issue 1
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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Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran
Mining and Geological Engineering Department, The University of Arizona, AZ, United States
Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran
Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Erbil, Iraq
Department of Phytochemistry, SRC, Soran University, KRG, Erbil, Iraq
Department of Chemical Engineering, College of the North Atlantic—Qatar, 24449 Arab League St, PO Box 24449, Doha, Qatar
College of Engineering and Technology, American University of the Middle East, Egaila, Kuwait
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan
Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran
Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, G. Narutowicza 11/12, Gdańsk, 80-233, Poland
Center of Excellence in Electrochemistry
Mining and Geological Engineering Department
Department of Physics
Department of Nutrition
Department of Phytochemistry
Department of Chemical Engineering
College of Engineering and Technology
Mechanical and Aerospace Engineering
Department of Chemical Engineering
Department of Polymer Technology
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