Carbon tri-interstitial defect: A model for the DIIcenter

Abstract

Using a combination of random configuration sampling, molecular dynamics simulated annealing with empirical potential, and ensuing structural refinement by first-principles density functional calculations, we perform an extensive ground-state search for the most stable configurations of small carbon interstitial clusters in SiC. Our search reveals a ``magic'' cluster number of three atoms, where the formation energy per interstitial shows a distinct minimum. A carbon tri-interstitial cluster with trigonal ${C}_{3v}$ symmetry is discovered, in which all carbon atoms are fourfold coordinated. In addition to its special thermodynamic stability, its localized vibrational modes are also in a very good agreement with the experimental photoluminescence spectra of the D${}_{\mathrm{II}}$ center in both 3C- and 4H-SiC. The D${}_{\mathrm{II}}$ center is one of the most persistent defects in SiC, and we propose that the discovered carbon tri-interstitial is responsible for this center.