The formation energies of planar defects, such as lamellar twins and intrinsic and extrinsic stacking faults, were calculated by using first-principles total energy calculations. It was found that the formation energies of 16erg/cm2 for lamellar twins and of 34 and 31erg/cm2 for intrinsic and extrinsic stacking faults, were very small. It was concluded that this explained why high densities of planar defects were always present in fast-grown CdTe thin films. The effects of planar defects upon the formation of important point defects in p-type material 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