Native defect concentrations were calculated by using ab initio methods, and were compared with experimental data. Native point-defect densities were considered, as a function of pressure and temperature, for both doped and undoped material. It was found that the undoped material was highly compensated p-type under Te-saturated conditions; with the Cd vacancy being the predominant acceptor and the Te antisite being the compensating donor. This result was in accord with experiments that had indicated a much larger deviation from stoichiometry than would have been predicted for the electrically active defects. Under Cd-saturated conditions, Cd interstitials were predicted to predominate, and the material was n-type. This resolved an uncertainty as to the identity of this donor.

Native Defects in CdTe M.A.Berding: Physical Review B, 1999, 60[12], 8943-50