Interfacial Thermal Conductance Between Carbon Nanotubes From Nonequilibrium Green’s Function Method

In this paper, the interfacial thermal conductance between two single-wall carbon nanotubes (SWCNTs) is evaluated using the nonequilibrium Green’s function (NEGF) method. The calculation results show that, for offset parallel contact type, interfacial thermal conductance increases almost linearly with the overlap length. This is because the coupling atom number in overlap region is the main contributor to heat flow through interface. With the same overlap length, interfacial thermal conductance of the nested contact type is much higher than that of the offset parallel contact type. By comparing the phonon transmission function between the two contact types, it is found that the nested contact type has much larger transmission function than the offset parallel contact type due to more atoms involving in the interfacial coupling in the overlap region. By adjusting the chirality of SWCNTs in the offset parallel contact type, it is found that the difference of phonon spectrum can reduce interfacial thermal transfer. We also find the transmission function profiles with only different overlap length are quite similar, that is, changing in the overlap length will not change the phonon transmission probability at the interface. Moreover, acoustic phonon is the main contributor to the interfacial thermal conductance and the radical breathing mode is the vital mode of coupling modes for CNT-CNT system. The calculated results in this paper indicate that increasing the coupling atom number between CNTs would increase the heat energy transfer in CNT-based composites.