Density functional theory calculation of the DI optical center in SiC

• The DI center is a prominent defect which is detected in as-grown or irradiated SiC. It is unusual in that its intensity grows with heat treatments and survives anneals of 1700 °C. It has been assigned recently to either a close-by antisite pair or to the close-by antisite pair adjacent to a carbon antisite. We show here using local density functional calculations that these defects are not stable enough to account for DI. Instead, we assign DI to an isolated Si antisite and the four forms of the close-by antisite pair in 4H-SiC to the a, b, c, and d members of the alphabet series. The assignments allow us to understand the concentration of DI following growth, the recombination enhanced destruction of these alphabet defects and the annealing behavior of the remaining members of the series.

Ämnesord

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

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Scientific Computing

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