[15p-PA4-1~5] 13.1 Si系基礎物性・表面界面・シミュレーション

[15p-PA4-4] A first principles study on the processes of silicon carbide thermal oxidation

Yamasaki Takahiro^1,2、〇Tajima Nobuo^1,2,4、Kaneko Tomoaki^1,2、Nara Jun^1,2、Schimizu Tatsuo³、Kato Kouichi³、Ohno Takahisa^1,2,4 (1.NIMS、2.MARCEED、3.Toshiba R&D Center、4.Univ. of Tokyo)

キーワード：silicon carbide oxidation、first principles molecular dynamics simulation、power device

We have performed first principles MD calculations to study the chemical species/structures to be produced intermediately in thermal oxidation processes of SiC. The SiC/SiO₂ interface was modeled by some slab systems, and they were relaxed molecular dynamically after being supplied with external oxygen atoms one by one. The calculated results suggest that silicon atoms of SiC around the interface are oxidized, while carbon atoms form small carbon clusters as they lose bonds with the silicon atoms.