Overcoordinated hydrogens in the carbon vacancy: Donor centers of SiC

A. Gali, B. Aradi, P. Deák, W. J. Choyke, N. T. Son

Research output: Contribution to journalArticle

33 Citations (Scopus)


Epitaxial silicon carbide is likely to contain hydrogen and vacancies (V); therefore, V+nH complexes are likely to influence its electronic properties. Using ab initio calculations we show that neutral and positive H atoms are trapped by carbon vacancies (VC) in three-center bonds with two Si neighbors. The double positive charge state of VC+H is not stable in equilibrium and in the triply positive state H binds only to one of the Si neighbors. At most two H atoms can be accommodated by a single VC. The VC+nH complexes have donor character and exhibit rather atypical vibration modes for Si-H bonds. Occupation levels and spin distributions were calculated and compared for VC+H and VC.

Original languageEnglish
Pages (from-to)4926-4929
Number of pages4
JournalPhysical review letters
Issue number21
Publication statusPublished - Jan 1 2000

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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