Defect modeling studies in HgCdTe and CdTe

We have used a quasichemical formalism to calculate the native point defect densities in x = 0.22 Hg_1−xCd_xTe and CdTe. The linearized muffin-tin orbital method, based on the local density approximation and including gradient corrections, has been used to calculate the electronic contribution to the defect reaction free energies, and a valence force field model has been used to calculate the changes to the vibration free energy when a defect is created. We find the double acceptor mercury vacancy is the dominant defect, in agreement with previous interpretations of experiments. The tellurium antisite, which is a donor, is also found to be an important defect in this material. The mercury vacancy tellurium antisite pair is predicted to be well bound and is expected to be important for tellurium antisite diffusion. We consider the possibilities that the tellurium antisite is the residual donor and a Shockley-Read recombination center in HgCdTe and suggestions for further experimental work are made. We predict that the cadmium vacancy, a double acceptor, is the dominant defect for low cadmium pressures, while the cadmium interstitial, a double donor, dominates at high cadmium pressures.