[17a-301-1~12] 15.6 Group IV Compound Semiconductors (SiC)

[17a-301-4] First-Principles Molecular Dynamics Simulations of O₂ Oxidation in 4H-SiC/SiO₂
~Electronic Structures of C-related Defects at the Interface Region~

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

Keywords:First-principles molecular dynamics, Interfacial electronic states, Oxidation mechanism

We have prepared a 4H-SiC(0001)_Si/amorphous-SiO₂ and two kinds of (000-1)_C/amorphous-SiO₂ interfacial structures, and executed first-principles molecular dynamics simulations of O₂ oxidation at 2000K. O₂ molecules were introduced at regular interval times (1-3ps). We report mechanisms of CO and CO₂ desorption and C-cluster condensation at the interfacial regions. We also analyze electronic structures of several interfacial structures obtained by the oxidation procedures.