Anomalous diffusion profiles of Ag in CdTe due to chemical self-diffusion.

Anomalous diffusion profiles of Ag in single crystalline CdTe were observed using the radiotracer 111Ag. The diffusion anneals were performed at 800 K under Cd or Te vapor and in a vacuum for different Ag concentrations. The measured Ag profiles directly reflect the distribution of the self-interstitials and vacancies of the Cd sublattice and are the result of chemical self-diffusion which describes the variation of the deviation from stoichiometry of the binary crystal as a function of depth and time.

Density functional theory calculations establish the experimental evidence of the DX center atomic structure in CdTe.

The In DX center and the DX-like configuration of the Cd host atom in CdTe are investigated using density functional theory. The simultaneous calculation of the atomic structure and the electric field gradient (EFG) allows one to correlate the theoretically predicted structure of the DX center with an experimental observable, namely, the EFG obtained from radioactive 111In/111Cd probe atoms in In doped CdTe. In this way, the experimental identification of the DX center structure is established.