Density functional study on helium and hydrogen interstitials in silicon carbide

► Silicon carbide with various defects is studied by ab initio calculations. ► Energy minimized structures of vacancies and H and He interstitials are investigated. ► Phonon frequency of the H–C stretching mode is consistent with experiments. Silicon carbide with various defects such as carbon or si...

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Bibliographic Details
Published in:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2011-10, Vol.269 (19), p.2067-2074
Main Authors: Cheng, Wei, Ying, Min-Ju, Zhang, Feng-Shou, Zhou, Hong-Yu, Ren, Shang-Fen
Format: Article
Language:English
Subjects:
Ab initio simulation
Carbon
Density
Helium
Helium interstitials
Hydrogen interstitials
Interstitials
Mathematical analysis
Phonon
Silicon
Silicon carbide
Vacancies
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Summary:► Silicon carbide with various defects is studied by ab initio calculations. ► Energy minimized structures of vacancies and H and He interstitials are investigated. ► Phonon frequency of the H–C stretching mode is consistent with experiments. 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.
ISSN:0168-583X
1872-9584
DOI:10.1016/j.nimb.2011.06.012