Vacancies and their complexes with H in SiC

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

Research output: Contribution to journalConference article

Abstract

Ab initio calculations (LDA and MCSF) have been carried out for vacancies (VSi and VC) and interstitial H, as well as for V+H complexes in 3C SiC. Relative stability of different charge-states/configurations and occupation levels were determined in supercells with plane wave basis sets while vibration frequencies and spin distributions were calculated in clusters with localized basis functions. Both types of vacancies show amphoteric electrical activity. In equilibrium, atomic H+ is at the ABC, and H- is at the TSi site, while H0 does not appear to be stable with respect to them, so H can also act both as a deep donor and an electron trap. Hydrogen can passivate the VSi acceptor but not the VC donor. Conditions for the formation of the possible V+H centers and their properties are given and used to discuss experimental information (or the lack of them) about H in SiC.

Original languageEnglish
Pages (from-to)I/-
JournalMaterials Science Forum
Volume338
Publication statusPublished - Jan 1 2000
EventICSCRM '99: The International Conference on Silicon Carbide and Related Materials - Research Triangle Park, NC, USA
Duration: Oct 10 1999Oct 15 1999

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Deák, P., Gali, A., Aradi, B., Son, N. T., Janzén, E., & Choyke, W. J. (2000). Vacancies and their complexes with H in SiC. Materials Science Forum, 338, I/-.