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

Highlights: • Thermal conductivity in doped graphene nanoribbons. • The substitutional doping by nitrogen, boron or silicon results in a non-linear decrease of thermal conductivity (Ƙ) as the dopant concentration (ƞ) is increased. • Ƙ shows strong dependence on edge chirality and the atomic mass of the substitutional atom. -- 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.