Dynamic modeling of Si(100) thermal oxidation: Oxidation mechanisms and realistic amorphous interface generation

Cvitkovich, Lukas; Waldhoer, Dominic; El-Sayed, Al-Moatasem; Jech, Markus; Wilhelmer, Christoph

doi:10.1016/j.apsusc.2022.155378

Cited by 9 publications

(5 citation statements)

References 86 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Removing Cu atoms may produce vacancy at the interface, which weakens the interfacial adhesion . However, the added O atoms can bond with Cu atoms with dangling bonds, but they cannot bond with Si due to its full coordination . From Section , adding O impurities between the first two Cu atom layers is an effective approach to improve the interfacial bonding property.…”

Section: Discussionmentioning

confidence: 99%

“…51 However, the added O atoms can bond with Cu atoms with dangling bonds, but they cannot bond with Si due to its full coordination. 62 From Section 4, adding O impurities between the first two Cu atom layers is an effective approach to improve the interfacial bonding property. In this way, the Cu atoms with dangling bonds are passivated, and the partially oxidized Cu region acts as an interfacial transition region by which the abrupt change of bonding property at the interface can be improved.…”

Section: Interface Modification Strategymentioning

confidence: 99%

See 1 more Smart Citation

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Lan,

Yan,

et al. 2024

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

The properties of the Cu/SiO 2 interface usually deteriorate in the complex atmospheric environment, which may limit its performance and application in the engineering. Using the reactive molecular dynamics method, we investigate how the mechanical behaviors of the Cu/SiO 2 interface change as it interacts with oxygen impurities. The interfacial oxidation degree could be enhanced as O 2 penetrates into the interface area. This makes the interfacial structure disordered and is not conducive to the survival of Cu−O−Si bondings, which reduces the tensile and shear strengths of the interface. To improve the abrupt bonding property change at the interface and modify the interfacial adhesion properties, O impurities are introduced at the Cu interstitial sites near the interface. By doing so, the interface strength can be significantly enhanced due to the production of typical O−Cu−O bondings while the regular interfacial structure is retained. Meanwhile, the interfacial oxidation also changes the tensile failure site and shearing sliding mode of the interface, i.e., from inside the oxide to between oxide and Cu. The findings of this work may not only advance the understanding of interaction mechanism between oxygen impurities and the Cu/SiO 2 interface but also provide new insights into optimizing the bonding properties of the metal/oxide interface.

show abstract

Section: Discussionmentioning

confidence: 99%

Section: Interface Modification Strategymentioning

confidence: 99%

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Lan,

Yan,

et al. 2024

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 90%

“…Based on the aforementioned analysis and the previous studies, [ 47–49 ] oxygen‐inward‐diffusion‐induced substrate oxidation processes of SiO 2 and SiZrO films are illustrated in Figure 3d, during which external oxygen molecules pass through the entire top SiO 2 or SiZrO layer to react with the Si substrate, eventually generating new SiO 2 . [ 47,49 ] The introduction of Zr into the SiO 2 amorphous network brings about short‐ and medium‐range structure modifications as well as microstructure changes, thereby substantially blocking oxygen inward diffusion. Specifically, at short‐range scale, the increased Si covalence attribute revealed by the Si 2p binding‐energy shift analysis leads to the compression of SiO bond length (theoretical simulation length reduction from 1.613 to 1.610 Å [ 50 ] and our infrared result confirmation), in favor of improving the thermal stability of SiO 2 .…”

Section: Introductionmentioning

confidence: 90%

Improved Thermal Stability and Oxygen‐Barrier Performance of SiO₂ Thin Films by Modifying Amorphous Network Structure

Xiong,

Yang,

Chen

et al. 2024

Physica Rapid Research Ltrs

View full text Add to dashboard Cite

Due to low refractive‐index and grain‐boundary‐free features, amorphous SiO2 thin films possess inherent advantages in serving as antireflective and protective layers against atmosphere. However, under high‐temperature or/and oxidation harsh environment, the thermodynamic instability of Si‐O bonds and ‘depolymerization’ process among tetrahedral units [SiO4] would result in their insufficient thermal stability and oxygen‐barrier failure. By taking amorphous network former, small element electronegativity and high oxide dissociation energy into considerations, we introduce low‐level Zr dopant to induce short‐ and medium‐range structural modification in amorphous SiO2 thin films, aiming to shorten Si‐O bond length and enhance network connectivity, respectively. As expected, the fabricated SiZrO thin films exhibit superior thermal stability and oxygen‐barrier performance without sacrificing their low‐index attribute. The Zr doping significantly elevates the oxygen‐inward‐diffusion activation energy from 0.94 eV to 1.95 eV in SiO2 network. Further, utilizing as protective layer for W‐SiO2 cermet, the SiZrO can effectively prevent the oxidation of W nanoparticles caused by oxygen inward diffusion. Undoubtedly, the exploration of amorphous SiZrO thin films offers exciting prospects for the application of functional coatings and devices under extreme conditions.This article is protected by copyright. All rights reserved.

show abstract

“…Additionally, siliceous materials-including clay minerals and cement-which comprise Si/ O/ SiO 2 components, are governed by interactions that entail similar charge transfer. Abundant past theoretical research has focused on understanding Si, its oxides, the formation of SiO 2 multilayered structures, early oxidation rates, and amorphization of oxide layers [3][4][5][6][7][8][9] . These studies predominantly relied on electronic density functional theory (DFT) [10][11][12] and nonflexible classical potentials 13,14 .…”

mentioning

confidence: 99%

A unified moment tensor potential for silicon, oxygen, and silica

Zongo,

Sun,

Ouellet-Plamondon

et al. 2023

Preprint

View full text Add to dashboard Cite

Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO₂ without the use of ab inito methods is considered challenging, given the charge transfers involved. Herein, this challenge is overcome by developing a unified machine learning interatomic potentials describing the Si/ SiO₂ O system, based on the moment tensor potential (MTP) framework. This MTP is trained using a comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure. Extensive testing of the MTP is performed, indicating it can describe static and dynamic features of very diverse Si, O, and SiO₂ atomic structures with a degree of fidelity approaching that of DFT.

show abstract

Dynamic modeling of Si(100) thermal oxidation: Oxidation mechanisms and realistic amorphous interface generation

Cited by 9 publications

References 86 publications

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Improved Thermal Stability and Oxygen‐Barrier Performance of SiO₂ Thin Films by Modifying Amorphous Network Structure

A unified moment tensor potential for silicon, oxygen, and silica

Contact Info

Product

Resources

About

Dynamic modeling of Si(100) thermal oxidation: Oxidation mechanisms and realistic amorphous interface generation

Cited by 9 publications

References 86 publications

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO2 Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO2 Interface

Improved Thermal Stability and Oxygen‐Barrier Performance of SiO2 Thin Films by Modifying Amorphous Network Structure

A unified moment tensor potential for silicon, oxygen, and silica

Contact Info

Product

Resources

About

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Improved Thermal Stability and Oxygen‐Barrier Performance of SiO₂ Thin Films by Modifying Amorphous Network Structure