Effect of the loading amount and arrangement of iodine chains on the interfacial thermal transport of carbon nanotubes: a molecular dynamics study

Due to their excellent electrical and thermal conductivity properties, the nano-scale characteristics of carbon nanotubes (CNTs) are expected to be suitable for very large-scale integrated circuits and for next-generation micro interconnected devices. Consequently, CNT–metal composite materials have been widely researched, and have shown excellent performance in terms of thermal conductivity, electrical conductivity, thermal expansion, and adaptability to microelectronic devices. However, there are few studies on halogen–CNT composite materials with characteristics similar to CNT–metal composites, including regarding the remarkable electrical compatibility of the halogen and CNT and the large number of low-frequency phonons that are beneficial for thermal transport. In this work, iodine chains were considered to explore the halogen effect on CNTs. Variation of the interfacial thermal conductance of CNTs as a function of the iodine chains loading amount and arrangement was explored by a molecular dynamics method. The heat transfer mechanism was further analyzed based on the phonon state difference. This research is expected to provide a new pathway for the application of CNT composite materials in the field of next-generation microelectronics.