Isolated oxygen defects in 3C- and 4H-SiC: A theoretical study

Gali, Ádám and Heringer, D. and Deák, P. and Hajnal, Zoltán and Frauenheim, Th. and Devaty, R. and Choyke, W. (2002) Isolated oxygen defects in 3C- and 4H-SiC: A theoretical study. Physical Review B (Condensed Matter and Materials Physics), 66 (12). No. 125208. ISSN 1098-0121

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Abstract

Ab initio calculations in the local-density approximation have been carried out in SiC to determine the possible configurations of the isolated oxygen impurity. Equilibrium geometry and occupation levels were calculated. Substitutional oxygen in 3C-SiC is a relatively shallow effective mass like double donor on the carbon site (O-C) and a hyperdeep double donor on the Si site (O-Si). In 4H-SiC O-C is still a double donor but with a more localized electron state. In 3C-SiC O-C is substantially more stable under any condition than O-Si or interstitial oxygen (O-i). In 4H-SiC O-C is also the most stable one except for heavy n-type doping. We propose that O-C is at the core of the electrically active oxygen-related defect family found by deep level transient spectroscopy in 4H-SiC. The consequences of the site preference of oxygen on the SiC/SiO2 interface are discussed.

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