Ab-initio Study of the Trimethylaluminum Atomic Layer Deposition Process on Carbon Nanotubes - An Alternative Initial Step

摘要

Electronic applications of carbon nanotubes (CNTs) require the deposition ofdielectric films on the tubes while conserving their excellent electronicproperties. In our density functional theory study we use the trimethylaluminum(TMA) atomic layer deposition (ALD) as a model process for aCNT-functionalization. Since this functionalization relies on the presence ofOH-groups, the CNTs are exposed to a water or oxygen pre-treatment. We showthat only CNTs with a single-vacancy defect are able to react with H$_{2}$O orO$_{2}$. Further, the defect is preferably saturated by oxygen. This leaves theCNT without the necessary hydroxyl groups for the first TMA addition.Therefore, we propose an alternative initial step after which a classical TMAALD process can be performed on the CNT.