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The reaction processes of O2 molecule at 4H-SiC/SiO2 interface are investigated by performing electronic structure calculations within density functional theory. Our calculations demonstrate characteristic features of the reaction depending on the crystal orientation of SiC: The energy barriers of CO formation at the interface are much lower than those of C–C bond formation. This implies that the...
The microscopic mechanisms of O 2 diffusion in compressively strained high-density silicon oxides are investigated based on first-principles total-energy calculations. It is found that, both in high-density α-quartz and in α-cristobalite, the calculated incorporation energies and energy barriers increase with increase of oxide density. Independent of the structure of oxides, the calculated...
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