Molecular dynamics simulations of carbon nanotube/silicon interfacial thermal conductance.

Using molecular dynamics simulations with Tersoff reactive many-body potential for Si-Si, Si-C, and C-C interactions, we have calculated the thermal conductance at the interfaces between carbon nanotube (CNT) and silicon at different applied pressures. The interfaces are formed by axially compressing and indenting capped or uncapped CNTs against 2 x 1 reconstructed Si surfaces. The results show an increase in the interfacial thermal conductance with applied pressure for interfaces with both capped and uncapped CNTs. At low applied pressure, the thermal conductance at interface with uncapped CNTs is found to be much higher than that at interface with capped CNTs. Our results demonstrate that the contact area or the number of bonds formed between the CNT and Si substrate is key to the interfacial thermal conductance, which can be increased by either applying pressure or by opening the CNT caps that usually form in the synthesis process. The temperature and size dependences of interfacial thermal conductance are also simulated. These findings have important technological implications for the application of vertically aligned CNTs as thermal interface materials.