The cationic substitutional impurities of 3d transition-metal ions (V to Ni) in II-VI semiconductors were studied by using the defect-molecule model, with renormalized parameters of the host crystal atoms. It was found that more charge states could exist in the semiconductor energy gap, for V, Cr and Mn, than for Fe, Co or Ni. The energy levels of the transition metals were found to be consistent with data on common-anion semiconductors. This confirmed observations of transition metal impurities in semiconductors, but with slight differences which were due to the divers anions of the semiconductors. Using the spin-polarized Hartree-Fock approach, the binding energies of acceptors and donors were calculated and were found to be in reasonable agreement with experimental data.

Z.Tian, X.Shen: Journal of Applied Physics, 1989, 66[6], 2414-9