Nitrogen-impurity–native-defect complexes in ZnSe

Total-energy calculations for defect complexes formed by nitrogen impurities and native defects in ZnSe are reported. Complexes formed by a substitutional nitrogen bound to a zinc interstitial or a selenium vacancy are shown to be the most probable candidates for the compensating defect in p-type ZnSe. Our results also show that the clustering of defects in ZnSe is an energetically favored process. This may explain the short lifetimes of ZnSe-based devices.