Thermal conductivity of monolayer hexagonal boron nitride nanoribbons

A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 108, 66-71 (2015).

DOI: 10.1016/j.commatsci.2015.06.006

Using reverse nonequilibrium molecular dynamics simulations (RNEMD), the thermal conductivity of monolayer hexagonal boron nitride (h-BN) nanoribbons as a function of length, width and edge chirality are investigated. While width effects on the thermal conductivity are not considerable, by increasing the length of ribbons their thermal conductivity significantly increases. The thermal conductivity of infinitely long armchair and zigzag nanoribbons are respectively predicted to be 277.78 W/m K and 588.24 W/m K, which are about one order of magnitude less than those of graphene. Moreover, we have studied the impact of monovanacies and Stone-Wales defects. While both monovacancies and Stone-Wales defects drastically lower the thermal conductivity of BN ribbons, the Stone-Wales defects have a more sever impact on the thermal transport properties of h-BN ribbons. (C) 2015 Elsevier B.V. All rights reserved.

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