Non equilibrium molecular dynamics simulation study of thermal conductivity in doped graphene nanoribbons

AC Kipper and LB da Silva, PHYSICA B-CONDENSED MATTER, 556, 1-5 (2019).

DOI: 10.1016/j.physb.2018.12.026

Thermal conductivity of graphene nanoribbons modified by atomic substitution is studied by molecular dynamics simulations. The substitutional doping by nitrogen, boron or silicon results in a non- linear decrease of thermal conductivity (kappa) as the dopant concentration (eta) is increased, suggesting a saturation in kappa when a certain value of eta is reached. Beyond dopant concentration, the overall profile of ( )kappa shows a strong dependence on edge chirality and the atomic mass of the substitutional atom.

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