Thermal transport in C3N nanotube: a comparative study with carbon nanotube

摘要

One-dimensional nanotubes, such as carbon nanotube (CNT) and C3N nanotube (C3NNT), are attracting growing research interest due to their excellent electrical and thermal properties. In this work, the thermal transport of a single-walled C3NNT is investigated in comparison with a single-walled CNT using classical molecular dynamic simulations. We firstly observe that the thermal conductivity (k) of C3NNT is lower than that of CNT. Due to the phonon scattering in the N atoms of C3NNT, the energy is localized around the N atoms. Monotonic decreasing trends of k with increasing temperature are shown in CNT and C3NNT, indicating strong Umklapp phonon scattering. Afterwards, uniaxial strains from -10% to 14% are applied to the nanotubes, and the thermal conductivity initially increases and then decreases. Phonon density of states, phonon dispersions, participation ratios, and spatial distribution of energy are used to analyze the phonon behaviors in nanotubes. This work provides fundamental thermo-physical knowledge to the thermal management of CNT and C3NNT based nanoelectronics.