The formation energies of defects such as lamellar twins and intrinsic and extrinsic stacking faults were calculated using first-principles total-energy calculations. It was found that the formation energies, 16mJ/m2 of lamellar twins, and 34 and 31mJ/m2 for intrinsic and extrinsic stacking faults, respectively, were very small. This explained why high densities of planar defects were always present in rapidly-grown CdTe thin films. The effects of the planar defects on the formation of important point defects in p-type CdTe were also investigated. It was found that the planar defects had negligible effects upon Cd vacancies and substitutional Cu, but lowered the formation energy of Te antisites by about 0.1eV, as compared with perfect regions.

Energetics and Effects of Planar Defects in CdTe. Y.Yan, M.M.Al-Jassim, T.Demuth: Journal of Applied Physics, 2001, 90[8], 3952-5