Theoretical evidence for the kick-out mechanism for B diffusion in SiC

Theoretical evidence for the kick-out mechanism for B diffusion in SiC

In this letter, we analyze by means of first-principles electronic structure calculations the diffusion of B impurities in 3C-SiC. We find, through molecular dynamics, that substitutional B at a Si lattice site is readily displaced by a nearby Si interstitial by the process known as a kick-out mecha...

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Hauptverfasser: Rurali, Riccardo, Godignon, Philippe, Rebollo Palacios, José Andrés, Ordejon, Pablo, Hernández, Eduardo R, American Physical Society
Format: Artikel
Sprache:eng
Schlagworte:
Diffusion
Electronic structure calculations
Impurity diffusion
Interstitial defects
Lattice theory
Molecular dynamics
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Zusammenfassung:In this letter, we analyze by means of first-principles electronic structure calculations the diffusion of B impurities in 3C-SiC. We find, through molecular dynamics, that substitutional B at a Si lattice site is readily displaced by a nearby Si interstitial by the process known as a kick-out mechanism, in agreement with recent experimental results. This is in contrast to the situation in Si, where B has recently been shown to diffuse via an interstitialcy mechanism.