[21p-P10-1~24] 15.6 Group IV Compound Semiconductors (SiC)

[21p-P10-14] First-Principles Molecular Dynamics Simulations of 4H-SiC Oxidation ~C-condensation and CO desorption through O₂ oxidation~

〇Takahiro Yamasaki^1,2, Nobuo Tajima^1,2, Tomoaki Kaneko^1,2, Tatsuo Schimizu³, Koichi Kato⁴, Takahisa Ohno^1,2,4 (1.NIMS, 2.MARCEED, 3.Toshiba R&D Center, 4.IIIS, Univ. of Tokyo)

Keywords:power device,oxidation mechanism,first-principles molecular dynamics

First-principles molecular-dynamics simulations for understanding the O₂-molecule oxidation mechanism of SiC accompanied with CO desorption by using the program PHASE/0. An initial interfacial structure of SiC(000-1)C/amorphous-SiO₂ is modeled based on the previous our studies. CO desorption phenomena are observed after 10 O₂ molecule insertion into the interfacial region. Majority of the phenomena are through Si-C(=O)O-Si bonding states.