Structural and electronic properties of the transition layer at the SiO2/4H-SiC interface
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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2015-01-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4906257 |
| _version_ | 1818824622289715200 |
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| author | Wenbo Li Jijun Zhao Dejun Wang |
| author_facet | Wenbo Li Jijun Zhao Dejun Wang |
| author_sort | Wenbo Li |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-18T23:58:48Z |
| format | Article |
| id | doaj.art-3697fc072feb4d849713ec834782fb5b |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-18T23:58:48Z |
| publishDate | 2015-01-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-3697fc072feb4d849713ec834782fb5b2022-12-21T20:46:35ZengAIP Publishing LLCAIP Advances2158-32262015-01-0151017122017122-910.1063/1.4906257021501ADVStructural and electronic properties of the transition layer at the SiO2/4H-SiC interfaceWenbo Li0Jijun Zhao1Dejun Wang2School of Electronic Science and Technology, Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian 116024, ChinaKey Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, ChinaSchool of Electronic Science and Technology, Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian 116024, ChinaUsing 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.http://dx.doi.org/10.1063/1.4906257 |
| spellingShingle | Wenbo Li Jijun Zhao Dejun Wang Structural and electronic properties of the transition layer at the SiO2/4H-SiC interface AIP Advances |
| title | Structural and electronic properties of the transition layer at the SiO2/4H-SiC interface |
| title_full | Structural and electronic properties of the transition layer at the SiO2/4H-SiC interface |
| title_fullStr | Structural and electronic properties of the transition layer at the SiO2/4H-SiC interface |
| title_full_unstemmed | Structural and electronic properties of the transition layer at the SiO2/4H-SiC interface |
| title_short | Structural and electronic properties of the transition layer at the SiO2/4H-SiC interface |
| title_sort | structural and electronic properties of the transition layer at the sio2 4h sic interface |
| url | http://dx.doi.org/10.1063/1.4906257 |
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