Effect of deposition rate and annealing on Nb thin film growth on Cu substrate: Molecular dynamics simulation

Abstract

Molecular dynamics (MD) simulations are performed to study the growth mechanisms of Nb thin film on Cu substrate. In this investigation, we provide insights and information about the quality of the deposited Nb thin film by analyzing the growth mode, stress, and evolution of its microstructural and morphological properties by considering different deposition rates and thermal annealing processes. The results show that the growth of Nb atoms on the Cu substrate follows the island mode. The interface analysis reveals the presence of a nucleation phenomenon, moreover, the results indicate that the first layer of Nb film remains incomplete until approximately the amount of 4 monolayers of Nb is deposited. The analysis of interdiffusion indicates that Nb penetration is initially limited to the first Cu layer. However, after annealing, there is a significant increase in Nb atom penetration and a clear rearrangement of Nb within each layer of the film. The film adopts a BCC structure, with crystallinity rates varying based on the deposition rate. The highest crystallinity rate is observed at 5 atoms/ps, and annealing further increases these percentages. Deposition at different rates leads to different levels of compressive normal and biaxial stress.