By using first-principles band structure methods, general chemical trends in defect formation in II-VI semiconductors were studied. The formation energies and transition energy levels of intrinsic and extrinsic defects and defect complexes were systematically calculated, and the limiting factors for p-type and n-type doping were investigated. Possible methods for significantly increasing the doping limits were considered. The resultant understanding of chemical trends in defect formation energies and transition energy levels was expected to be applicable to other II-VI semiconductors.

Chemical Trends of Defect Formation and Doping Limit in II-VI Semiconductors - the Case of CdTe. S.H.Wei, S.B.Zhang: Physical Review B, 2002, 66[15], 155211 (10pp)