Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect

We present electronic structure calculations of positron lifetimes in various neutral and negative monovacancies in 3C and 6H silicon carbide. Self-consistent positron lifetime calculation schemes were used and full defect relaxation due to the creation of the vacancy and the presence of the positron was considered. Formation energies of the various possible charges of the defects were also calculated to predict their detectability in PAS. Lifetimes between 170 ps and 195 ps for VC and between 222 ps and 227 ps for VSi were obtained. Based on these results we propose new interpretations of the experimental PAS signals observed in n-type 3C and 6H-SiC samples.