Computational study of the thermal conductivity in defective carbon nanostructures

Abstract

We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene and graphene nanoribbons. We find that even in structurally perfect nanotubes and graphene, isotopic impurities reduce thermal conductivity by up to one half by decreasing the phonon mean free path. An even larger thermal conductivity reduction, with the same physical origin, occurs in presence of structural defects including vacancies and edges in narrow graphene nanoribbons. Our calculations reconcile results of former studies, which differed by up to an order of magnitude, by identifying limitations of various computational approaches.

References in corpus (4)

• Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
• Thermal Properties of Isotopically Engineered Graphene
• Heat conduction of single-walled carbon nanotube isotope-superlattice structures: A molecular dynamics study
• Tuning thermal transport in nanotubes with topological defects

Cited by in corpus (6)

• Dramatic effects of vacancies on phonon lifetime and thermal conductivity in graphene
• Atomistic potential for graphene and other sp${}^2$ carbon systems
• Chaotic dynamics of graphene and graphene nanoribbons
• Structural deformations of two-dimensional planar structures under uniaxial strain: The case of graphene
• Effect of out-of-plane acoustic phonons on the thermal transport properties of graphene
• First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes and nanotori