Neutral silicon interstitials in silicon carbide: a first principles study
Résumé
Abstract. The structures and stability of single silicon interstitials in their neutral state are investigated via first principles calculations in 3C- and 4H-SiC. By carefully checking the convergence with Brillouin Zone (BZ) sampling and supercell size we explain the disagreement between previous published results and we show that the split interstitial along <110> direction and tetrahedrally carbon coordinated structure have similar formation energies in the cubic polytype. A new migration mechanism for the silicon interstitial in the neutral state is presented here which could be important for the evolution of defect populations in SiC. For 4H-SiC, the most energetically favourable silicon interstitial is found to be the split interstitial configuration ISisp<110> but situated in the hexagonal layer. The defect formation energies in 4H-SiC are in general larger than those in 3C-SiC, implying that the insertion of silicon interstitial introduces a large lattice distortion to the local coordination environments and affect even the second- or third-nearest neighbours. We also present a comparison between well converged plane waves calculations and calculations with three localized orbital basis sets; one of them, in spite of providing a reasonable description for bulk properties, is clearly not suitable to describe interstitial defects.
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