作者:
JM Knaup，P DeÁ，T Frauenheim，A Gali，Zoltá
关键词:
Interface structure and roughness ；Impurity and defect levels ；energy states of adsorbed species ；Surface states band structure electron density of states
摘要:
Possible defect structures, arising from the interaction of Omolecules with an ideal portion of the SiC/SiOinterface, have been investigated systematically using density functional theory. Based on the calculated total energies and assuming thermal quasiequilibrium during oxidation, the most likely routes leading to complete oxidation have been determined. The defect structures produced along these routes will remain at the interface in significant concentration when stopping the oxidation process. The results obtained for their properties are well supported by experimental findings about the SiC/SiOinterface. It is found that carbon-carbon bonds can explain most of the observed interface states but not the high density near the conduction band of 4H -SiC.
在线下载