Growth mechanism study of boron nitride atomic layer deposition by experiment and density functional theory

Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition

“…In general, thicker 2D slab models are effective because the model can take into account interactions with neighboring surface sites, but they are computationally expensive . The cluster-based modeling sufficiently describes the ALD chemistry using relatively small precursors with a simple reaction at one surface site, ,, so we used the models for the BN growth using BCl 3 and NH 3 precursors that have simple ligand exchange reactions with one surface site in this study. The transition state location and activation energy for each reaction were calculated using the nudged elastic band (NEB) method .…”

“…The system of interest is BN growth on the OH-terminated Si(100) surface using BCl 3 and NH 3 in this study. Based on the previous DFT study, we assume that the ALD process has four reactions of (a) BCl 3 reactions on OH-terminated Si(100) surface, (b) NH 3 reactions on BCl 2 terminated Si(100) surface, (c) BCl 3 reactions on H terminated BN surface, and (d) NH 3 reactions on Cl terminated BN surface as shown in Figure . Therefore, the force field should capture precursor geometries and chemical reactions between Si/O/H/B/Cl/N atoms for the ALD process simulation.…”

Reactive Force Field Molecular Dynamics Study of the Effects of Gaseous Species on the Composition and Crystallinity of Silicon–Germanium Thin Films

“…Atomistic simulations, such as quantum chemical (QC), kinetic Monte Carlo (KMC), and molecular dynamics­(MD) methods, are possible solutions to observe these events at the atomic scale and are of interest to the fundamental understanding of the growth processes, mechanisms of material crystallization, void formation, and mechanical properties at an atomic level. , QC calculations such as density functional theory (DFT) generally describe classical two-center covalent bonds, nonclassical multicenter bonds, metallic bonding in conductors, and polar/ionic bonding in semiconductors and insulators. , However, DFT cannot be used to simulate sufficient surface events, including a variety of chemical reactions and physical dynamics, during the film growth processes because of its high computational cost. ,, …”

“…11,12 QC calculations such as density functional theory (DFT) generally describe classical two-center covalent bonds, nonclassical multicenter bonds, metallic bonding in conductors, and polar/ionic bonding in semiconductors and insulators. 12, 13 However, DFT cannot be used to simulate sufficient surface events, including a variety of chemical reactions and physical dynamics, during the film growth processes because of its high computational cost. 12,14,15 This goal can be reached by employing more approximate methods to extend the time and length scales; two possible approaches applied for film growth studies are the KMC and MD methods.…”

A theoretical study on the surface reaction of tetrakis(dimethylamino)titanium on titanium oxide

“…The reaction mechanism of an ALD precursor can also be elucidated by DFT calculation. [32][33][34][35][36][37][38][39] However, the DFT study of the chemisorption of an alkylamide-type titanium precursor is still limited. Recently, the reaction mechanism of TDMAT on silicon oxide was studied using Si-based clusters as substrate models, such as (OH) 2 -Si 9 H 12 37,40 or (OH) 4 -Si 15 O 10 H 16 .…”