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论文类型： 期刊论文

发表时间： 2015-01-01

发表刊物： AIP ADVANCES

收录刊物： SCIE、EI、Scopus

卷号： 5

期号： 1

ISSN号： 2158-3226

摘要： Using first-principles methods, we generate an amorphous SiO2/4H-SiC interface with a transition layer. Based this interface model, we investigate the structural and electronic properties of the interfacial transition layer. The calculated Si 2p core-level shifts for this interface are comparable to the experimental data, indicating that various SiCxOy species should be present in this interface transition layer. The analysis of the electronic structures reveals that the tetrahedral SiCxOy structures cannot introduce any of the defect states at the interface. Interestingly, our transition layer also includes a C-C=C trimer and SiO5 configurations, which lead to the generation of interface states. The accurate positions of Kohn-Sham energy levels associated with these defects are further calculated within the hybrid functional scheme. The Kohn-Sham energy levels of the carbon trimer and SiO5 configurations are located near the conduction and valence band of bulk 4H-SiC, respectively. The result indicates that the carbon trimer occurred in the transition layer may be a possible origin of near interface traps. These findings provide novel insight into the structural and electronic properties of the realistic SiO2/SiC interface. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.