Vacancies in CdTe: experiment and theory

Ab Initio Studies of Hydrogen Defects in CdTe

“…Our present electronic structure calculations, however, do not show either the splitting of the t 2 -level or the symmetry-lowering atomic distortion. This is similar to the case of Cd vacancy (V Cd ) in CdTe, described by Lany et al, 42 where the experimentally observed Jahn-Teller effect could not be confirmed theoretically by DFT calculations. Clearly, the inconsistencies between the experimental and the theoretical results involving the Jahn-Teller distortion associated with defects in CdTe requires further investigation.…”

Cation-site intrinsic defects in Zn-doped CdTe

“…24 Further, electronic-structure calculations give no indication of Jahn-Teller distortion which has been postulated for V Cd − . 20,25 Vacancy centers observed by perturbed angular ␥-␥ correlation ͑PAC͒ spectroscopy in Terich In-doped crystals suggest that V Cd , as theory predicts, is present in three charge states, but no doubling of the signals is observed as would be expected for a anisotropic trigonal center.…”

“…This is in agreement with the conclusions of previous first-principles calculations and PAC spectroscopy studies. 25 However, it is in conflict with the assignment of a trigonal EPR center to V Cd − . An alternative explanation could be that this center would be related to the Te antisite or to a divacancy.…”

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1−xZnxTe alloys

“…51 Rather, in an unrelaxed supercell containing a single neutral Te vacancy, the a 1 defect level resides inside the band gap and is fully occupied, whereas the triply degenerate t 2 level is completely empty. Thus no energy can be gained by breaking the T d symmetry.…”