The silicon vacancy was a prominent intrinsic defect of cubic SiC (3C-SiC). Its properties were  calculated by  using the GW approximation, which did not suffer from the band-gap problem. The obtained formation and transition energies deviate significantly from the usual density functional theory evaluations and now compare favorably with experiment. An alternate assignment for the main line of photoluminescence was then proposed. Similar calculations were also performed for the saddle-point of reaction paths. The resultant barrier energies explained the thermal annealing experiments, thanks to an original mechanism mediated by a minority charge configuration.

Energetics and Metastability of the Silicon Vacancy in Cubic SiC. F.Bruneval, G.Roma: Physical Review B, 2011, 83[14], 144116