Dynamical Simulation of SiO2/4H-SiC(0001) Interface Oxidation Process: from First-Principles

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

doi:10.4028/www.scientific.net/MSF.556-557.615

Paper Titles

Peculiarities of Neutron-Transmutation Phosphorous Doping of SiC Enriched with ³⁰Si Isotope: Electron Paramagnetic Resonance Study
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Reduction of Traps and Improvement of Carrier Lifetime in SiC Epilayer by Ion Implantation
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Selenium and Tellurium Double Donors in SiC
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Use of Graphite Cap to Reduce Unwanted Post-Implantation Annealing Effects in SiC
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Dynamical Simulation of SiO₂/4H-SiC(0001) Interface Oxidation Process: from First-Principles
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Trap Assisted Gas Sensing Mechanism in MISiC Capacitors
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4H-SiC Metal-Oxide-Semiconductor (MOS) Capacitors Fabricated by Oxidation in a Tungsten Lamp Furnace in Combination with a Microwave Plasma and Subsequent Deposition of Al₂O₃
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A Comparative Study of Surface Passivation on SiC BJTs with High Current Gain
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Acceleration Factors in Acceleration Life Test of Thermal Oxides on 4H-SiC Wafers
p.635

HomeMaterials Science ForumMaterials Science Forum Vols. 556-557Dynamical Simulation of SiO2/4H-SiC(0001)...

Dynamical Simulation of SiO₂/4H-SiC(0001) Interface Oxidation Process: from First-Principles

Abstract:

We performed the dynamical simulation of the SiO2/4H-SiC(0001) interface oxidation process using first-principles molecular dynamics based on plane waves, supercells, and the projector augmented wave method. The slab model has been used for the simulation. The heat-and-cool method is used to prepare the initial interface structure. In this initial interface structure, there is no transition oxide layer or dangling bond at the SiO2/SiC interface. As the trigger of the oxidation process, the carbon vacancy is introduced in the SiC layer near the interface. The oxygen molecules are added one by one to the empty sphere in the SiO2 layer near the interface in the simulation of the oxidation process. The molecular dynamics simulation is carried out at 2500 K. The oxygen molecule is dissociated and forms bonds with the Si atom in the SiO2 layer. The atoms of Si in the SiC layer at the SiO2/4H-SiC(0001) interface are oxidized to form the SiO2 layer. Carbon clusters, which are considered one of the candidate structures of the interface traps, are formed in the interface layer. Oxygen molecules react with the carbon clusters and formed CO molecules.