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...

Ausführliche Beschreibung

Bibliographische Detailangaben

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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