Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

Dumpala, Santoshrupa; Broderick, Scott; Khalilov, Umedjon; Neyts, Erik C.; Duin, Adri C. T. van; Provine, J.; Howe, Roger T.; Rajan, Krishna

doi:10.1063/1.4905442

Cited by 21 publications

(14 citation statements)

References 41 publications

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“…Recently, atomistic simulations have suggested that oxidation does not instantaneously yield SiO 2 . Rather a suboxide forms initially before gradually transforming to the dioxide phase [31][32][33]. Thus, there exists a transition layer with finite thickness between the unreacted silicon and fully reacted oxide, in which silicon exists in various oxidation states, i.e., Si + , Si 2+ , and Si 3+ [32].…”

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confidence: 99%

Two-dimensional modeling of the self-limiting oxidation in silicon and tungsten nanowires

Liu

Jin

et al. 2016

Theoretical and Applied Mechanics Letters

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h i g h l i g h t s• A new diffusion-controlled kinetic model for nanowire oxidation is developed. • A finite reactive region is included to account for oxidation stress and suboxide formation.• Self-limiting nanowire oxidation and its curvature/temperature dependence are predicted. • Results are consistent with observed oxidation behavior of silicon (Si) and tungsten (W) nanowires. a b s t r a c tSelf-limiting oxidation of nanowires has been previously described as a reaction-or diffusion-controlled process. In this letter, the concept of finite reactive region is introduced into a diffusion-controlled model, based upon which a two-dimensional cylindrical kinetics model is developed for the oxidation of silicon nanowires and is extended for tungsten. In the model, diffusivity is affected by the expansive oxidation reaction induced stress. The dependency of the oxidation upon curvature and temperature is modeled. Good agreement between the model predictions and available experimental data is obtained. The developed model serves to quantify the oxidation in two-dimensional nanostructures and is expected to facilitate their fabrication via thermal oxidation techniques.

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confidence: 99%

Two-dimensional modeling of the self-limiting oxidation in silicon and tungsten nanowires

Liu

Jin

et al. 2016

Theoretical and Applied Mechanics Letters

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“…[1][2][3][4] In recent years, molecular dynamics simulations have been used to investigate the properties of polymers doped and modified by nanoparticles. [5][6][7][8][9][10][11][12][13] Simulations have demonstrated improvements in the mechanical properties of modified polymer materials, with the incorporation of smaller nanoparticles tending to yield larger increases in the Young's modulus. Incorporating nanoparticles can reportedly also improve the breakdown voltage and thermal stability of insulating materials.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of the effect of shape and size of SiO2 nanoparticle dopants on insulation paper cellulose

Tang

Zhang

et al. 2016

AIP Advances

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The effect of silica nanoparticle (Nano-SiO2) dopants on insulation paper cellulose, and the interaction between them, was investigated using molecular dynamics simulations. The mechanical properties, interactions, and cellulose-Nano-SiO2 compatibility of composite models of cellulose doped with Nano-SiO2 were studied. An increase in Nano-SiO2 size leads to a decrease in the mechanical properties, and a decrease in the anti-deformation ability of the composite model. The binding energies and bond energies per surface area of the composite models indicate that the bonding interaction between spherical Nano-SiO2 and cellulose is the strongest among the four different Nano-SiO2 shapes that are investigated. The solubilities of the four composite models decrease with increasing Nano-SiO2 size, and the difference between the solubility of pure cellulose and those of the composite models increases with increasing Nano-SiO2 size. Good doping effects with the highest cellulose-Nano-SiO2 compatibility are achieved for the cellulose model doped with spherical Nano-SiO2 of 10 Å in diameter. These findings provide a method for modifying the mechanical properties of cellulose by doping, perhaps for improving insulation dielectrics.

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“…Thus, the transition layer is also called suboxide layer. The XPS data also indicate that the ratio of the partially oxidized silicon atoms [Si(I), Si(II), Si(III)] is 1:2:3 for a‐SiO 2 /Si(100) interfaces and 1:2:1 for the a‐SiO 2 /Si(111), which may also be sensitive to sample preparation and probing techniques . The amorphous nature of a‐SiO 2 and the transition layer have challenged the modeling of the interfaces.…”

Section: Modeling A‐sio2/si Interfacementioning

confidence: 99%

Computational Study on Interfaces and Interface Defects of Amorphous Silica and Silicon

Song

Zuo

2019

Physica Rapid Research Ltrs

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The amorphous SiO2/Si interface is arguably the most important part in semiconductor technology, strongly influencing the device reliability. Its electronic structure is affected by the defects, majorly the dangling bonds known as Pb‐type defects, which have been studied for decades. These defects are usually passivated by hydrogen atoms in device processing, which eliminates the defect levels in the silicon bandgap and thus removes their electric activity. However, when the interface is exposed to ionization radiation, the passivated defects can be reactivated by the protons generated by radiation, which significantly affects the device performance and causes reliability issues. In this review, computational studies on the amorphous SiO2/Si interface and interface defects are summarized, including the modeling of the interface, the main interface defects, and their depassivation, and compared to experimental results. The hyperfine parameters are emphasized, because they are essential to identify the structures of the interface defects. The defect levels and depassivation of the defects are also emphasized, because the former directly affect the device performance and the latter directly generates the dangling bonds in the interface.

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Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

Abstract: Evolution of structure, morphology, and reactivity of hydrogenated amorphous silicon film surfaces grown by molecular-dynamics simulation

Cited by 21 publications

References 41 publications

Two-dimensional modeling of the self-limiting oxidation in silicon and tungsten nanowires

Two-dimensional modeling of the self-limiting oxidation in silicon and tungsten nanowires

Molecular dynamics simulations of the effect of shape and size of SiO2 nanoparticle dopants on insulation paper cellulose

Computational Study on Interfaces and Interface Defects of Amorphous Silica and Silicon

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