Molecular dynamics simulation of the Al2O3film structure during atomic layer deposition

2009 ◽  
Vol 35 (4) ◽  
pp. 270-279 ◽  
Author(s):  
Zheng Hu ◽  
Junxia Shi ◽  
C. Heath Turner
Coatings ◽  
2018 ◽  
Vol 9 (1) ◽  
pp. 5 ◽  
Author(s):  
César Masse de la Huerta ◽  
Viet Nguyen ◽  
Jean-Marc Dedulle ◽  
Daniel Bellet ◽  
Carmen Jiménez ◽  
...  

Within the materials deposition techniques, Spatial Atomic Layer Deposition (SALD) is gaining momentum since it is a high throughput and low-cost alternative to conventional atomic layer deposition (ALD). SALD relies on a physical separation (rather than temporal separation, as is the case in conventional ALD) of gas-diluted reactants over the surface of the substrate by a region containing an inert gas. Thus, fluid dynamics play a role in SALD since precursor intermixing must be avoided in order to have surface-limited reactions leading to ALD growth, as opposed to chemical vapor deposition growth (CVD). Fluid dynamics in SALD mainly depends on the geometry of the reactor and its components. To quantify and understand the parameters that may influence the deposition of films in SALD, the present contribution describes a Computational Fluid Dynamics simulation that was coupled, using Comsol Multiphysics®, with concentration diffusion and temperature-based surface chemical reactions to evaluate how different parameters influence precursor spatial separation. In particular, we have used the simulation of a close-proximity SALD reactor based on an injector manifold head. We show the effect of certain parameters in our system on the efficiency of the gas separation. Our results show that the injector head-substrate distance (also called deposition gap) needs to be carefully adjusted to prevent precursor intermixing and thus CVD growth. We also demonstrate that hindered flow due to a non-efficient evacuation of the flows through the head leads to precursor intermixing. Finally, we show that precursor intermixing can be used to perform area-selective deposition.


2021 ◽  
Author(s):  
Yuanyuan Guo ◽  
Yiming Zou ◽  
Chunyu Cheng ◽  
Leyan Wang ◽  
Riko I Made ◽  
...  

Abstract Metal alloys are usually fabricated by melting constituent metals together or sintering metal alloy particles made by high energy ball milling (mechanical alloying). All these methods only allow for bulk alloys to be formed. This manuscript details a new method of fabricating Rhodium/Iridium (Rh/Ir) metal alloy films using atomic layer deposition (ALD) and rapid Joule heating induced alloying that gives functional thin film alloys, enabling conformal thin films with high aspect ratios on 3D nanostructured substrate. In this work, ALD was used to deposit Rh thin film on an Al2O3 substrate, followed by an Ir overlayer on top of the Rh film. The multilayered structure was then alloyed / sintered using rapid Joule heating. We can precisely control the thickness of the resultant alloy films down to the atomic scale. The Rh@Ir alloy thin films were characterized using scanning and transmission electron microscopy (SEM/TEM) and energy dispersive spectroscopy (EDS) to study their microstructural characteristics. Grazing-incidence X-ray diffraction (GIXRD) and X-ray photoelectron spectroscopy (XPS) were also carried out to confirm the composition and formation of Rh-Ir thin film alloys. All the characterization results reveal that the Rh-Ir alloy thin film was prepared successfully with one single phase and homogeneous distribution of Rh and Ir throughout the film. Molecular Dynamics simulation experiments of Rh/Ir alloys using Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) were performed to elucidate the alloying mechanism during the rapid heating process, corroborating the experimental results.


2002 ◽  
Vol 749 ◽  
Author(s):  
K. Shintani ◽  
T. Nakajima ◽  
Y. Taniguchi

ABSTRACTThe initial periods of deposition process of metal clusters in the soft-landing regime are investigated by the molecular-dynamics simulation. The embedded-atom method potential is adopted for calculation of the interaction between metallic atoms. The predictor-corrector method for second-order differential equations is employed for integration of the equations of motion. A simulation begins with equilibration of clusters and a substrate at a specified temperature. The lowest atomic layer in the substrate is fixed and the next few atomic layers are set to be velocity-scaling layers during the deposition process. The periodic boundary conditions are imposed in the horizontal directions. A single cluster with no velocity is deposited on the substrate. The simulations are performed at different temperatures of the clusters and substrate and for different sizes of clusters. How the morphological transition of the deposited nanostructures is affected by these parameters is discussed.


2015 ◽  
Vol 17 (40) ◽  
pp. 26892-26902 ◽  
Author(s):  
Xiao Hu ◽  
Jörg Schuster ◽  
Stefan E. Schulz ◽  
Thomas Gessner

Atomistic mechanisms for the atomic layer deposition using the Cu(acac)2 (acac = acetylacetonate) precursor are studied using first-principles calculations and reactive molecular dynamics simulations.


2021 ◽  
Vol 3 (1) ◽  
pp. 59-71
Author(s):  
Degao Wang ◽  
Qing Huang ◽  
Weiqun Shi ◽  
Wei You ◽  
Thomas J. Meyer

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