[18p-P14-1~19] 15.6 Group IV Compound Semiconductors (SiC)

[18p-P14-12] First-Principles Molecular Dynamics Simulations of O₂ Oxidation in 4H-SiC/SiO₂
~ Formation and Diffusion of C Clusters ~

〇Takahiro Yamasaki¹, Nobuo Tajima¹, Tomoaki Kaneko¹, Jun Nara¹, Tatsuo Schimizu², Koichi Kato³, Chioko Kaneta⁴, Takahisa Ohno¹ (1.NIMS, 2.Toshiba R&D Center, 3.IIS, Univ. of Tokyo, 4.FUJITSU Labs. Ltd.)

Keywords:Interface states, First-principles calculation, Carbon cluster

We have executed first-principles molecular dynamics simulations of O₂ oxidation for SiC(0001)Siface/SiO₂ and SiC(000-1)Cface/SiO₂ interfaces, and analized distributions and sizes of generated C clusters (the biggest C-clusters contain 19 C atoms). Parts of C clusters diffuse to surfaces as the oxidations proceed. Most of interface states arise from C clusters, and they relate to number of C-clusters and bonding states but not to the number of C atoms at the interface.