The diffusion of B impurities in 3C-SiC was analyzed by means of first-principles electronic structure calculations. It was found, by molecular dynamics, that substitutional B at a Si lattice site was readily displaced by a nearby Si interstitial via a kick-out mechanism; in agreement with recent experimental results. This contrasted with the situation in Si, where B had recently been shown to diffuse via an interstitialcy mechanism.

Theoretical Evidence for the Kick-Out Mechanism for B Diffusion in SiC. R.Rurali, P.Godignon, J.Rebollo, P.Ordejón, E.Hernández: Applied Physics Letters, 2002, 81[16], 2989-91