The properties of the cation vacancy and the Te antisite, two dominant defects in CdTe and Cd1−xZnxTe alloys grown in Te-rich conditions, were examined using first-principles calculations. First, the structure, electronic levels, and migration paths of VCd and TeCd in CdTe were studied in detail. Additionally, the evolution of the stability and electronic properties in Cd1−xZnxTe alloys was analyzed, taking into account both the role of alloying in the position of the ionization levels and its effects upon the equilibrium concentration of those two defects. It was shown that the formation of cation vacancies became progressively more favourable as x increased, whereas Te antisites became less stable, backing the trend towards p-type conductivity in dilute Cd1−xZnxTe.

Cation-Site Intrinsic Defects in Zn-Doped CdTe. A.Carvalho, A.K.Tagantsev, S.Öberg, P.R.Briddon, N.Setter: Physical Review B, 2010, 81[7], 075215