In-plane thermal conductivity of graphene nanomesh: A molecular dynamics study
M Yarifard and J Davoodi and H Rafii-Tabar, COMPUTATIONAL MATERIALS SCIENCE, 111, 247-251 (2016).
We have computed the thermal conductivity of the so-called graphene nanomeshes (GNMs) via the Green-Kubo method, employing molecular dynamics (MD) simulation method within a constant (NVE) ensemble. Our results indicate that the thermal conductivity of GNMs is significantly reduced compared with that of pristine graphene so that GNMs may be promising materials in thermoelectric applications. Our simulations exhibit a decreasing behavior and the final convergence of the thermal conductivity as a function of periodicity for a given neck width. Furthermore, our results also show that the thermal conductivity of GNM decreases (increases) as a function of porosity (periodicity) for fixed periodicity (porosity). The effect of the neck width on the thermal conductivity is more pronounced than that of other parameters. It seems that phonon trapping occurs and that the group velocity of heat-carrying phonons decreases. The influence of the geometry of nanoholes on the GNM was also investigated and it was found that GNMs with triangle and square nanoholes, having the same area, offer the lowest and highest thermal conductivities, respectively. (C) 2015 Elsevier B.V. All rights reserved.
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