[5a-A203-1~10] 15.6 Group IV Compound Semiconductors (SiC)

[5a-A203-1] First-Principles Molecular Dynamics Simulations of NO Oxynitridation in 4H-SiC/SiO₂
~Substitution Reaction between N and C at the Interface ~

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

Keywords:First-Principles molecular dynamics method, Oxynitridation, 4H-SiC

We have introduced NO molecules successively in the interfacial region of 4H-SiC(0001)/SiO₂ and executed finite temperature (2000 K) molecular dynamics simulations. Dissociated N atoms from NO molecules substitute with C atoms beneath the interface, and the C atoms are pushed to the SiO₂ region. We consider the dissociated N atoms substitute with C atoms and the C atoms are emitted to the vacuum region in the CO molecular form, from the successive process, while it is not a direct reaction. At the idealized interface with no defects, NO dissociation reactions hardly occur.