Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study

Author:

Guo Hui1ORCID,Huo Chunqing2,Yang Liang2ORCID,Lin Shiwei2ORCID

Affiliation:

1. College of Science, Hainan University, Haikou 570228, China

2. School of Materials Science and Engineering, Hainan University, Haikou 570228, China

Abstract

Graphitic carbon nitride (g-C3N4) nanotubes are recently gaining increasing interest due to their extraordinary physicochemical properties. In the following, we report on simulations using a method of nonequilibrium molecular dynamics and focus on the thermal conductivity variation of g-C3N4 nanotubes with respect to different temperatures, diameters, and chiral angles. In spite of the variation of diameters and chiral angles, the structure of nanotubes possesses high stability in the temperature range from 200 K to 600 K. Although there is little change of the thermal conductivity per unit arc length for nanotubes with the same diameter at different temperatures, it decreases significantly with increasing diameters at the same temperature. The thermal conductivity at different chiral angles has little to do with how temperature changes. Simulation results show that the vibrational density of states of nanotubes distributed, respectively, at ∼11 THz and ∼32 THz, indicating that heat in nanotubes is mostly carried by phonons with frequencies lower than 10 THz.

Funder

Hainan Provincial Natural Science Foundation of China

Publisher

Hindawi Limited

Subject

Condensed Matter Physics

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