Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures

S Fooladpanjeh and F Yousefi and F Molaei and MZ Dehaghani and SM Sajadi and O Abida and S Habibzadeh and AH Mashhadzadeh and MR Saeb, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 107, 107977 (2021).

DOI: 10.1016/j.jmgm.2021.107977

Boron carbide nanosheets (BC(3)NSs) are semiconductors possessing non- zero bandgap. Nevertheless, there is no estimation of their thermal conductivity for practical circumstances, mainly because of difficulties in simulation of random polycrystalline structures. In the real physics world, BC3NS with perfect monocrystalline is rare, for the nature produces structures with disordered grain regions. Therefore, it is of crucial importance to capture a more realistic picture of thermal conductivity of these nanosheets. Polycrystalline BC3NS (PCBC(3)NSs are herein simulated by Molecular Dynamics simulation to take their thermal conductivity fingerprint applying Delta T of 40 K. A series of PCBC(3)NSs were evaluated for thermal conductivity varying the number of grains (3, 5, and 10). The effect of grain rotation was also modeled in terms of Kapitza thermal resistance per grain, varying the rotation angle (theta/2 = 14.5, 16, 19, and 25 degrees). Overall, a non-linear temperature variation was observed for PCBC3NS, particularly by increasing grain number, possibly because of more phonon scattering (shorter phonon relaxation time) arising from more structural defects. By contrast, the heat current passing across the slab decreased. The thermal conductivity of nanosheet dwindled from 149 W m(-1) K-1 for monocrystalline BC3NS to the values of 129.67, 121.32, 115.04, and 102.78 W m(-1) K-1 for PCBC(3)NSs having 2, 3, 5, and 10 grains, respectively. The increase of the grains rotation angle (randomness) from 14.5 degrees to 16 degrees, 19 degrees and 25 degrees led to a rise in Kapitza thermal resistance from 2.10 10 m(2) K.W-1 to the values of 2.3 x 10(-10), 2.9x10(-10), and 4.7x10(-10) m(2) K.W-1, respectively. Thus, natural 2D structure would facilitate phonon scattering rate at the grain boundaries, which limits heat transfer across polycrystalline nanosheets.

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