Modulation of thermal conductivity of single-walled carbon nanotubes by fullerene encapsulation: the effect of vacancy defects.

Single-walled carbon nanotubes (SWCNTs) possess extremely high thermal conductivity that benefits their application in high-performance electronic devices. The characteristic hollow configuration of SWCNTs is not favorable for the buckling stability of the structure, which is typically resolved by fullerene encapsulation in practice. To investigate the fullerene encapsulation effect on thermal conductivity, we perform molecular dynamics simulations to comparatively study the thermal conductivity of pure SWCNTs and fullerene encapsulated SWCNTs. We focus on disclosing the relationship between the vacancy defect and the fullerene encapsulation effect on thermal conductivity. It is quite interesting that vacancy defects weaken the coupling strength between the nanotube shell and the fullerene, especially for narrower SWCNTs (9, 9), which will considerably reduce the effect of fullerene encapsulation on the thermal conductivity of narrower SWCNTs. However, for thicker SWCNTs (10, 10) and (11, 11), vacancy defects have an ignorable effect on the coupling strength between the nanotube shell and the fullerene due to plenty of free space in thicker SWCNTs, so vacancy defects are not important for the fullerene encapsulation effect on the thermal conductivity of thicker SWCNTs. These findings shall be valuable for the application of SWCNTs in thermoelectric fields.