First-principles total energy and band structure calculations were used to elucidate the factors which limited doping in CdTe. The formation energies and transition energy levels of intrinsic and extrinsic defects and defect complexes were systematically calculated. It was found that n-type doping was limited by spontaneous formation of the intrinsic closed-shell cation vacancy, VCd2-, and/or DX centers. In the case of p-type doping, it was limited by not having an available dopant possessing both a high solubility and a shallow acceptor level.

First-Principles Study of Doping Limits of CdTe. S.H.Wei, S.B.Zhang: Physica Status Solidi B, 2002, 229[1], 305-10