Dynamical Simulations of Dry Oxidation and NO Annealing of SiO2/4H-SiC Interface on C-Face at 1500K: From First Principles

Toshiharu Ohnuma; Atsumi Miyashita; Masahito Yoshikawa; Hidekazu Tsuchida

doi:10.4028/www.scientific.net/MSF.645-648.483

Paper Titles

Detection and Electrical Characterization of Defects at the SiO₂/4H-SiC Interface
p.463

Thermally Stimulated Current Separation of Hole and Acceptor Trap Density in 4H-SiC MOS Devices Using Gamma Ray Irradiation
p.469

SiC and GaN MOS Interfaces – Similarities and Differences
p.473

Multiscale Modeling and Analysis of the Nitridation Effect of SiC/SiO₂ Interface
p.479

Dynamical Simulations of Dry Oxidation and NO Annealing of SiO₂/4H-SiC Interface on C-Face at 1500K: From First Principles
p.483

Preannealing Effect on Mobility of N-/Al-Coimplanted and Over-Oxidized 4H-SiC MOSFETs
p.487

Nitridation of the SiO₂/SiC Interface by N⁺ Implantation: Hall versus Field Effect Mobility in n-Channel Planar 4H-SiC MOSFETs
p.491

Systematic Investigation of Interface Properties in 4H-SiC MOS Structures Prepared by Over-Oxidation of Ion-Implanted Substrates
p.495

Effect of NO Annealing on 6H- and 4H-SiC MOS Interface States
p.499

HomeMaterials Science ForumMaterials Science Forum Vols. 645-648Dynamical Simulations of Dry Oxidation and NO...

Dynamical Simulations of Dry Oxidation and NO Annealing of SiO₂/4H-SiC Interface on C-Face at 1500K: From First Principles

Abstract:

We perform dynamical simulations of dry oxidation and NO annealing of the SiO2/4H-SiC C-face interface at 1500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. In the dry oxidation simulation, O atoms oxidize not only the C atoms at the SiC interface but also second-atomic-layer Si atoms in the SiC layer. Bilayer oxidation occurs in the oxidation process. The formation of C clusters that grow in the c-axis direction is observed. In the simulation of NO annealing, N atoms passivate interface C atoms. The density of N atoms saturates, then N atoms desorb as N2 molecules. CN molecules are formed by the abstraction of C atoms by the N atoms, and the CN molecules readily react at the interface. The formation of a Si3N structure is also observed.