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We report first-principles static and dynamic calculations that clarify themicroscopic mechanism of carbon annihilation due to phosphorous treatment uponoxidation of silicon carbide (SiC). We identify the most stable form of thephosphorus (P) in the oxide as the four-fold coordinated with the dangling POunit and find that the unit attracts carbon ejected from the interface, thusoperating as a carbon absorber. This finding provides a microscopic reasoningfor the first time for the promotion of the oxidation reaction on one hand andthe annihilation of the C-related defects at the interface on the other.Secondary ion mass spectrometry measurements are also performed and theobtained carbon profile corroborates the theoretical finding above.

applied physics express

Microscopic Mechanism of Carbon Annihilation upon SiC Oxidation due to  Phosphorous Treatment: Density-Functional Calculations Combined with Ion Mass  Spectrometry