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

Abstract

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 (κ) as the dopant concentration (η) is increased, suggesting a saturation in κ when a certain value of η is reached. Beyond dopant concentration, the overall profile of κ shows a strong dependence on edge chirality and the atomic mass of the substitutional atom.