Computation of the thermal resistance in graphene sheets with a rectangular hole

M Yarifard and J Davoodi and H Rafii-Tabar, COMPUTATIONAL MATERIALS SCIENCE, 126, 29-34 (2017).

DOI: 10.1016/j.commatsci.2016.09.009

Employing nonequilibrium molecular dynamics (NEMD) simulation method, we have computed the thermal resistance in graphene sheets when a nanosized rectangular defect is embedded in the middle of the system. Simulation results indicate that the thermal resistance is an increasing function of the defect's height (perpendicular to the heat flow direction) but it is virtually insensitive to the defect width. Therefore, the defect height is the key factor in decreasing the thermal conductivity of the defective graphene for thermoelectric applications. Our simulations exhibited two temperature jumps in the temperature profile with the jump near the cold bath being greater than the second one. Furthermore, our results showed that the temperature of the constricted region constructed by the defect was higher than in other regions for narrow constrictions due to thermal energy accumulation and it had a local temperature gradient counter to that of the original temperature. Density of states analysis demonstrates that the thermal resistance in defective graphene is due to phonon scattering at the defect interface. (C) 2016 Elsevier B.V. All rights reserved.

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