Ab initio Results for the Structural and Electronic Properties of Intrinsic Defects in PbTe

In this work, we have performed spin-polarized calculations for the structural and electronic properties of vacancies and anti-site defects in the rocksalt PbTe. Our obtained results have shown that both the Pb and Te antisites are the favorable defects in Pb and Te rich conditions, respectively. Moreover, in the perfect stoichiometry condition, the anti-sites, as well as the Te vacancy, are equally probable to find. Considering the charge injection in the system, all the defects change from the 2+ charge state to the 2- one within 14 meV, at around 80 meV from the valence band edge within the bandgap. This feature makes it difficult to experimentally characterize these defects in PbTe.