Interactions of atomic hydrogen with amorphous SiO 2

Yue, Yunliang; Wang, Jianwei; Zhang, Yuqi; Song, Yu; Zuo, Xu

doi:10.1016/j.physb.2017.12.056

Cited by 13 publications

(6 citation statements)

References 47 publications

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“…The XRD data in Figure 6a shows the characteristic diffraction peaks of Cu-LBMS synthesized in our work (consisting of typical layer features with a series of diffraction peaks) [32]. Figure 6b indicates that the SiO 2 spheres have a common amorphous structure [50,52]. After in situ growth of Cu-LBMS nanosheets on the silica spheres, the XRD of SiO 2 @Cu-LBMS exhibits features that are a combination of both Cu-LBMS and silica spheres.…”

Section: Resultsmentioning

confidence: 99%

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A Facile Synthesis of Core-Shell SiO2@Cu-LBMS Nano-Microspheres for Drug Sustained Release Systems

2019

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A well-dispersed SiO2@Layered hydroxide cupric benzoate (SiO2@Cu-LBMS) with a hierarchical structure have been synthesized by a facile method. The layered hydroxide cupric benzoate with a structure of layered basic metal salt (Cu-LBMS) was directly deposited on the surface of silica spheres without any blinder. The morphology of the SiO2@Cu-LBMS nano-microsphere was observed by SEM, and the reaction conditions was also discussed. In addition, the XRD patterns and FTIR spectra provide consistent evidence to the formation of SiO2@Cu-LBMS nano-microspheres. The release behavior and drug loading capability of SiO2@Cu-LBMS microspheres were also investigated by using ibuprofen, aspirin and salicylic acid as model drugs. The results indicated that the drug loading capability of SiO2@Cu-LBMS nano-microspheres was much larger than layered hydroxide cupric benzoate, and the releasing time was significantly prolonged than layered hydroxide cupric benzoate and their physical mixture.

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Section: Resultsmentioning

confidence: 99%

“…According to the references [50,51], The A solution was prepared by mixed 31.50 mL water, 30.00 mL ammonia water and 20.00 mL ethanol under 30 °C. The B solution was prepared by mixing 50.00 mL ethanol and 11.00 mL ethyl orthosilicate under the same temperature.…”

Section: Methodsmentioning

confidence: 99%

A Facile Synthesis of Core-Shell SiO2@Cu-LBMS Nano-Microspheres for Drug Sustained Release Systems

2019

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“…In the initial state of the reaction, the defective atom Si(1) is passivated with the atom H(1), and the proton H(2) is stably connected to the Si-O(1)-Si bridge (Yue et al, 2018). In the final state of the reaction, a hydrogen molecule is formed in the void near the defect.…”

Section: Depassivation Of the P B Defect Without Stressmentioning

confidence: 99%

“…Si(1) is the defective atom, and Si(4) as one of the three silicon atoms connected to Si(1), is linked to the a-SiO 2 moiety through one Si-O-Si bridge and to the crystalline silicon moiety through two Si-O-Si bridges. In the initial state of the P b1 (AOD) defect depassivation, the proton H(1) is stably connected to the Si-O(1)-Si bridge to form the O(1)-H(1) bond (Yue et al, 2018), and the atom H(2) is chosen to passivate the defective atom Si(1). In the final state, a hydrogen molecule is formed in the void near the P b1 + defect.…”

Section: Depassivation Of the P B1 (Aod) Defect Without Stressmentioning

confidence: 99%

First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces

Liu

Zhu

et al. 2022

Front. Mater.

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The amorphous silicon dioxide-silicon (a-SiO2/Si) interface is an important part of silicon devices. It is difficult to avoid interface defects during the device production process. The passivated interface defects will undergo a depassivation reaction with the protons in the silicon dioxide generated by irradiation and convert to positively charged dangling bonds, thereby affecting device performance. In engineering practice, there is a final passivation layer on top of a-SiO2, and it is inevitable to introduce stress on the a-SiO2/Si interface. Therefore, studying the depassivation reaction mechanism of a-SiO2/Si interface defects under stress is of great significance to understand the performance degeneration in real devices. By using molecular dynamics and first-principles calculations, Pb defects at a-SiO2/Si (111) interface and Pb1 defects at a-SiO2/Si (100) interface are selected in this work to investigate the effect of stress on their depassivations. Biaxial strains are applied to the models, energy curves of the depassivation reactions under stress are calculated using the CI-NEB (Climbing Image Nudged Elastic Band) method, and transition states are identified. According to the Harmonic Transition State Theory (HTST), the reaction rate constants of the depassivation reactions of Pb and Pb1 defects at a certain temperature can be obtained. Finally, the relative concentration curves during depassivation reactions of PbH and Pb1H under stress and room temperature are obtained. Detailed data and figure analyses are presented to demonstrate differences between the two typical interface defects when depassivating under stress. Appropriate degrees of interface stress are proved to extend the depassivation time of defects, therefore prolonging the service life of devices.

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“…[14] It was shown by ab-initio calculation that hydrogen atom in a-SiO 2 can be neutral and non-bonded interstitial atom, positively charged and bonded to O atom, or negatively charged and bonded to Si atom. [15,16] In this work, hydrogen diffusion in a-SiO 2 under strain is simulated by using classical molecular dynamics (MD). A diffusion mechanism parallel to the proton hopping is proposed for the neutral hydrogen atoms in a-SiO 2 .…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of atomic hydrogen diffusion in strained amorphous silica*

et al. 2020

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Understanding hydrogen diffusion in amorphous SiO2 (a-SiO2), especially under strain, is of prominent importance for improving the reliability of semiconducting devices, such as metal–oxide–semiconductor field effect transistors. In this work, the diffusion of hydrogen atom in a-SiO2 under strain is simulated by using molecular dynamics (MD) with the ReaxFF force field. A defect-free a-SiO2 atomic model, of which the local structure parameters accord well with the experimental results, is established. Strain is applied by using the uniaxial tensile method, and the values of maximum strain, ultimate strength, and Young’s modulus of the a-SiO2 model under different tensile rates are calculated. The diffusion of hydrogen atom is simulated by MD with the ReaxFF, and its pathway is identified to be a series of hops among local energy minima. Moreover, the calculated diffusivity and activation energy show their dependence on strain. The diffusivity is substantially enhanced by the tensile strain at a low temperature (below 500 K), but reduced at a high temperature (above 500 K). The activation energy decreases as strain increases. Our research shows that the tensile strain can have an influence on hydrogen transportation in a-SiO2, which may be utilized to improve the reliability of semiconducting devices.

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Interactions of atomic hydrogen with amorphous SiO 2

Cited by 13 publications

References 47 publications

A Facile Synthesis of Core-Shell SiO2@Cu-LBMS Nano-Microspheres for Drug Sustained Release Systems

A Facile Synthesis of Core-Shell SiO2@Cu-LBMS Nano-Microspheres for Drug Sustained Release Systems

First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces

Molecular dynamics simulation of atomic hydrogen diffusion in strained amorphous silica*

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