Dynamical Simulation of SiO2/4H-SiC Interface on C-Face Oxidation Process: From First Principles

Toshiharu Ohnuma; Atsumi Miyashita; Misako Iwasawa; Masahito Yoshikawa; Hidekazu Tsuchida

doi:10.4028/www.scientific.net/MSF.600-603.591

Paper Titles

Dots Formation by CVD in the SiC-Si Hetero-System
p.571

Electronic Band Structure of Cubic Silicon Carbide Nanowires
p.575

Theoretical Comparison of 3C-SiC and Si Nanowire FETs in Ballistic Regime
p.579

Crystalline Recovery after Activation Annealing of Al Implanted 4H-SiC
p.585

Dynamical Simulation of SiO₂/4H-SiC Interface on C-Face Oxidation Process: From First Principles
p.591

Influence of the Oxidation Temperature and Atmosphere on the Reliability of Thick Gate Oxides on the 4H-SiC C(000-1) Face
p.597

Annealing Temperature Dependence of the Electrically Active Profiles and Surface Roughness in Multiple Al Implanted 4H-SiC
p.603

Dual-Pearson Approach to Model Ion-Implanted Al Concentration Profiles for High-Precision Design of High-Voltage 4H-SiC Power Devices
p.607

Detection and Characterization of Defects Induced by Ion Implantation/Annealing Process in SiC
p.611

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Dynamical Simulation of SiO₂/4H-SiC Interface on C-Face Oxidation Process: From First Principles

Abstract:

We perform a dynamical simulation of the SiO2/4H-SiC C-face interface oxidation process at 2500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. Oxygen molecules are dissociated in the SiO2 layers or by Si atoms at the SiO2 interface. The O atoms of the O2 molecule oxidize the C atoms at the SiC interface and form Si-C-O or CO2-C complexes. COx (x=1 or 2) molecules are desorbed from these complexes by thermal motion. COx molecules diffuse in the SiO2 layers when they do not react with dangling bonds. COx molecule formed during C-face oxidation more easily diffuse than those formed during Si-face oxidation in the interface region.