The problems of n-type and p-type doping in wide band-gap II-VI semiconductors and III-V semiconductors were considered. A first principles pseudopotential approach was used to identify the most important self-compensation mechanisms. Two distinct classes of DX center were predicted to occur in halogen-doped II-VI semiconductors. A new type of low-energy lattice instability which involved 2 broken bonds was suggested to be the most effective compensation mechanism in N-doped and Cl-doped II-VI compounds, and in some chalcogen-doped III-V alloys.

D.J.Chadi, C.H.Park: Materials Science Forum, 1995, 196-201, 285-92