Dynamical Simulation of SiO2/4H-SiC(0001) Interface Oxidation Process: from First-Principles
| Autor: | Hidekazu Tsuchida, Misako Iwasawa, Toshiharu Ohnuma, A. Miyashita, Masahito Yoshikawa |
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| Rok vydání: | 2007 |
| Předmět: |
Materials science
Mechanical Engineering Oxide Dangling bond Condensed Matter Physics chemistry.chemical_compound Molecular dynamics chemistry Mechanics of Materials Chemical physics Computational chemistry Vacancy defect Atom Projector augmented wave method Molecule General Materials Science Layer (electronics) |
| Zdroj: | Materials Science Forum. :615-620 |
| ISSN: | 1662-9752 |
| DOI: | 10.4028/www.scientific.net/msf.556-557.615 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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