Green’s functions theory and the bond-orbital model were used as a basis for calculations of the electron structure of local defects—specifically, vacancies and their compensated states in III–VI semiconductors. The energy levels in the band gap were established, and the changes induced in the electron densities in the GaS, GaSe, and InSe semiconductors by anion and cation vacancies and their compensated states were calculated. It was established that, if a vacancy was compensated by an atom of an element from the same subgroup with the same tetrahedral coordination and if the ionic radius of the compensating atom was smaller than that of the substituted atom, the local levels formed by the vacancy completely disappear. It was shown that this mechanism of compensation of vacancies provided a means not only for recovering the parameters of the crystal, but for improving the characteristics of the crystal as well.

Calculation of the Electron Structure of Vacancies and Their Compensated States in III-VI Semiconductors. M.A.Mehrabova, R.S.Madatov: Semiconductors, 2011, 45[8], 998-1005