Journal
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
Volume 269, Issue 19, Pages 2067-2074Publisher
ELSEVIER
DOI: 10.1016/j.nimb.2011.06.012
Keywords
Helium interstitials; Hydrogen interstitials; Ab initio simulation; Silicon carbide; Phonon
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Funding
- National Natural Science Foundation of China [11025524]
- National Basic Research Program of China [2010CB832903]
- Doctoral Station Foundation of Ministry of Education of China [200800270017]
- Fundamental Research Funds for the Central Universities
- [NSFC-10634070]
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Silicon carbide with various defects such as carbon or silicon vacancies, anti-sites, and helium or hydrogen interstitials are studied in detail by ab initio calculations. The energy minimized structures of vacancies and helium or hydrogen interstitials are investigated. The calculated electronic spectra explain well some of the important features of silicon carbide observed in experiments. The phonon spectra of silicon carbide with hydrogen interstitials between silicon and carbon bond are calculated, and the frequency of the hydrogen-carbon stretching mode is consistent with experiments. (C) 2011 Elsevier B.V. All rights reserved.
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