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

One-dimensional nanotubes, such as, carbon nanotube (CNT) and C3N nanotube (C<sub>3</sub>NNT), are attracting growing research interest due to their excellent electrical and thermal properties. In this work, thermal transport of single-walled C<sub>3</sub>NNT is investigated in comparison with the single-walled CNT using classical molecular dynamics (MD) simulations. We firstly observe that the thermal conductivity (<i>k</i>) of C<sub>3</sub>NNT is lower than that of CNT. Due to the phonon scattering in N atoms of C<sub>3</sub>NNT, the energy is localized around N atoms. Monotonic decreasing trends of <i>k</i> with increasing temperature are shown in CNT and C<sub>3</sub>NNT, indicating the strong Umklapp phonon scattering. Afterwards, the uniaxial strains from -10% to 14% are applied in nanotubes, the thermal conductivity initially increases and then decreases. Phonon density of states (PDOS), phonon dispersions, participation ratios and spatial distribution of energy are used to analyze the phonon behaviors in nanotubes. This work provides the fundamental thermo-physical knowledge to the thermal management in CNT and C<sub>3</sub>NNT based nanoelectronics.