Vacancies and their complexes with H in SiC
2000 (English)In: Materials Science Forum, Vols. 338-343, Stafa-Zurich, Switzerland: Trans Tech Publications Inc., 2000, Vol. 338-342, 817-820 p.Conference paper (Refereed)
Ab initio calculations (LDA and MCSF) have been carried out for vacancies (V-Si and V-C) 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 He is at the AB(C), and H is at the T-Si site, while H-0 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 V-Si acceptor but not the V-C 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.
Place, publisher, year, edition, pages
Stafa-Zurich, Switzerland: Trans Tech Publications Inc., 2000. Vol. 338-342, 817-820 p.
, Materials Science Forum, ISSN 1662-9752 ; 338-342
hydrogen, local vibration mode, occupation level, spin distribution, stability, theory, vacancy
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-49448DOI: 10.4028/www.scientific.net/MSF.338-342.817OAI: oai:DiVA.org:liu-49448DiVA: diva2:270344
ICSCRM'99: 8th International Conference on Silicon Carbide and Related Materials, Research Triangle Park, North Carolina, USA, October 10-15, 1999