The structure for the ground state of the AX deep acceptor center in II-VI semiconductors is identified and the sign of its formation energy is found to be a reliable indicator of p-type dopability. Results from ab initio total-energy calculations on ZnS, ZnSe, ZnTe, and CdTe doped with N, P, As, or Sb show that the tendency for deep center AX formation arising from large-lattice-relaxation is strongly correlated with dopant inactivity in II-VI semiconductors.
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D. J. Chadi (1999) studied this question.
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