Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon

So Takamoto, Tomohisa Kumagai, Takahiro Yamasaki, Takahisa Ohno, Chioko Kaneta, Asuka Hatano, Satoshi Izumi

研究成果: Article査読

7 被引用数 (Scopus)

抄録

A charge-transfer interatomic potential, based on the hybrid-Tersoff potential that incorporates a covalent-ionic mixed-bond nature, was developed to reproduce the growth process of the thermal oxidation of silicon. A fitting process was employed with various reference structures sampled by MD. Actively exploring and learning the wide-range of phase space enabled us to develop a robust interatomic potential. Our interatomic potential reproduced the bulk properties of Si and SiO2 polymorphs well, in addition to the radial distribution function and bond angle distribution of amorphous SiO2. The covalent-ionic mixed-bond nature of the interatomic potential well reproduced the dissociation process of an oxygen molecule on the Si/SiO2 interface. The initial oxidation simulation was performed on the silicon surface. We grew the amorphous SiO2 layer by incorporating the oxygen molecules into the silicon network at the interface. The density of the SiO2 layer and the charge distribution at the interface showed good agreement with the experimental data.

本文言語English
論文番号165109
ジャーナルJournal of Applied Physics
120
16
DOI
出版ステータスPublished - 2016 10 28
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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