We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with different tilt angles are generated using the phase-field crystal model developed recently [P. Hirvonen et al., Phys. Rev. B 100, 165412 (2019)] that captures slow diffusive relaxation inaccessible to molecular dynamics (MD) simulations. Then, large-scale MD simulations using the efficient GPUMD package are performed to assess heat transport and rectification properties across the GBs. We find that lattice mismatch between the graphene and h-BN sheets plays a less important role in determining the interfacial thermal conductance as compared to the tilt angle. In addition, we find no significant thermal rectification effects for these GBs.
Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations
Haikuan Dong, Petri Hirvonen, Zheyong Fan, Ping Qian, Yanjing Su, Tapio Ala-Nissila; Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations. J. Appl. Phys. 21 December 2021; 130 (23): 235102. https://doi.org/10.1063/5.0069134
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