Journal
PHYSICAL REVIEW B
Volume 83, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.144116
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Funding
- GENCI-CCRT [2010-gen6018]
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The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation which does 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 is then proposed. We further perform GW calculations for the saddle point of reaction paths. The resulting barrier energies explain the thermal annealing experiments thanks to an original mechanism mediated by a minority charge configuration.
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