Density-functional total-energy calculations were used to investigate the passivating effects of impurity elements, such as Br, Cl, S, O, H and Na, upon double-positioning twin boundaries. It was found that Br, Cl, S and O atoms had passivating effects – of various degrees - upon the boundaries. However, H and Na did not passivate the boundaries. Among these impurities, Cl atoms had the best passivating effect upon the double-positioning twin boundaries. These good passivating effects were due to termination of the Cd atoms by dangling bonds or to the replacement of Te atoms, with dangling bonds, by Cl atoms.

Passivation of Double-Positioning Twin Boundaries in CdTe. Y.Yan, M.M.Al-Jassim, K.M.Jones Journal of Applied Physics, 2004, 96[1], 320-6