Physical Review B
We use a Green’s-function technique to calculate the position of deep defects in narrow-gap semiconductors. In order to predict chemical trends, we examine the effects of several different chemical elements. Substitutional (including antisite), (ideal) vacancy, and interstitial (self and foreign) deep defects are considered. The compounds considered are mercury cadmium telluride (MCT), mercury zinc telluride (MZT), and mercury zinc selenide (MZS). The effect of relaxation of neighbors is considered for the substitutional and interstitial cases. Relaxation effects can be greater for the interstitial case than for the substitutional one. For all cases we find deep defects in the energy gap only for cation-site s-like orbitals or anion-site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For substitutional impurities in MCT, MZT, and MZS, we consider x (the concentration of Cd or Zn) in the range 0.1
Li, W., & Patterson, J. D. (1994). Deep defects in narrow-gap semiconductors. Physical Review B, 50(20), 14903-14910.