Investigation of interfacial matching between 3C-SiC substrate crystals and its surface layer deposited Cu elements using molecular dynamics simulations

Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and Q Chen and Z Tian and YC Liang and QQ Xiao, SURFACES AND INTERFACES, 43, 103600 (2023).

DOI: 10.1016/j.surfin.2023.103600

Recently, researchers have increasingly used computational modeling and simulation techniques to comprehend the atomic layer deposition (ALD) process, design novel microstructures, and create heterogeneous interfaces. Thin-film growth has emerged as a method for fabricating devices with excellent surface properties. To effectively optimize device performance, it is essential to comprehend the thin-film growing process. Based on a series of molecular dynamics (MD) simulations and analysis of the crystal structure, dislocation distribution, surface morphology, roughness, and interfacial strain distribution of the deposited films with different substrate crystalline planes and incident kinetic energies, how different crystalline planes of a cubic silicon carbide 3C-SiC substrate affect the quality and morphology of Cu thin films is investigated. In addition, a method is proposed to classify the deposited atoms into TOP and GAP positions, which can be explored for interface matching. The statistical analysis revealed that the (1 1 1)-C-terminal model exhibits an optimal interface compared to other models. Furthermore, a moire ' pattern formed during the deposition process in the (1 1 1)-Si-terminal model.

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