Nonequilibrium Green's Function Approach to Phonon Transport in Defective Carbon Nanotubes

Abstract

We have developed a new theoretical formalism for phonon transport in nanostructures using the nonequilibrium phonon Green's function technique and have applied it to thermal conduction in defective carbon nanotubes. The universal quantization of low-temperature thermal conductance in carbon nanotubes can be observed even in the presence of local structural defects such as vacancies and Stone-Wales defects, since the long wavelength acoustic phonons are not scattered by local defects. At room temperature, however, thermal conductance is critically affected by defect scattering since incident phonons are scattered by localized phonons around the defects. We find a remarkable change from quantum to classical features for the thermal transport through defective CNTs with increasing temperature.

5 pages, 3 figures, accepted for publication in Phys. Rev. Lett

References in corpus (7)

• Density functional method for nonequilibrium electron transport
• Thermal Conductance of an Individual Single-Wall Carbon Nanotube above Room Temperature
• Quantized thermal conductance of dielectric quantum wires
• Universal Features of Quantized Thermal Conductance of Carbon Nanotubes
• Ballistic Phonon Thermal Transport in Multi-Walled Carbon Nanotubes
• Heat Transport in Mesoscopic Systems
• Quantum energy flow in mesoscopic dielectric structures

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