Atomistic simulations of heat transfer at carbon nanotube/Si interfaces

Molecular dynamics simulations are used to compute the thermal conductance at the interface between an open-end single-wall carbon nanotube and a Si substrate for different CNT lengths and temperature. It is found that the thermal conductance at the CNT/Si interface increases with increasing temperature up to 1200K. The enhanced phonon transfer at higher temperatures is mainly due to the anharmonicity at the interfaces. Strong thermal and mechanical coupling is also observed, i.e., the thermal conductance at the CNT/Si interface is dependent on the contact pressure at the interface.