First-principles study on silicon emission from interface into oxide during silicon thermal oxidation

Kageshima, Hiroyuki; Akiyama, Toru; Shiraishi, Kenji

doi:10.1016/j.mssp.2023.107527

Cited by 2 publications

(6 citation statements)

References 59 publications

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“…When constructing the path, we assume only three elementary processes: (1) oxygen vacancy (V O ) transport (VOT), (2) Si coordination number conversion (CNC) and (3) ACBD bond order conversion (BOC). 7,37) The constructed Si emission process in this study consists of elementary processes, such as 10 VOT processes, 16 CNC processes and one BOC process.…”

Section: Resultsmentioning

confidence: 99%

“…Only when the V O is appropriately positioned in the appropriate site can CNC or BOC be promoted. 37) Therefore, between successive CNCs or between CNC and BOC, many VOTs should frequently occur. These are the reasons why V O appear and why VOT controls the maximum barrier height.…”

Section: Resultsmentioning

confidence: 99%

“…We employed first-principles calculations with the program package PHASE/0 based on density functional theory. 37,39,40) We used a plane wave basis with a cutoff of 30 Ry, and norm-conserving pseudopotentials for Si and H as well as an ultrasoft pseudopotential for O. 41) We also used the exchange-correlation density functional of the generalized gradient approximation.…”

Section: Methodsmentioning

confidence: 99%

“…42) We modeled the Si oxide/Si(001) interface by superslab geometry with the quartz model for Si oxide, as in our last study. 37) This consists of four Si-layer thick SiO 2 , fourlayer thick Si and a thick enough vacuum layer. The Si dangling bonds of the top surface of SiO 2 and of the bottom of Si are terminated by H. The model also has a 2 2 2 2 Si lateral unit cell.…”

Section: Methodsmentioning

confidence: 99%

“…In our last study we identified the path of Si emission from the Si oxide/Si interface into the Si oxide, and calculated the temporal energy landscape by tracing the metastable structures on the path using first-principles calculations. 37) In this study, we investigate this Si emission path further. We evaluate all the barrier heights between metastable structures and clarify the barrier height of the overall Si emission process.…”

Section: Introductionmentioning

confidence: 99%

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First-principles study on barrier height of silicon emission from interface into oxide during silicon thermal oxidation

Kageshima,

Akiyama,

Shiraishi

2024

Jpn. J. Appl. Phys.

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Employing the first-principles calculation, the detailed energy landscape of the path for the Si emission from the interface into the oxide is studied. It is found that the barrier height almost reproduces the experimental values, which indicates that the Si emission surely corresponds to the diffusion of SiO interstitial. It is also found that the barrier height is microscopically rate-limited by the oxygen-vacancy transfer process, which temporarily and inevitably proceeds under a large local tensile strain induced by the diffusion of SiO interstitial.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%