Self-assembling of Mg and O isoelectronic impurities in ZnS

Abstract

Self-assembling of Mg and oxygen isoelectronic impurities in ZnS is presented. The occurrence of the 1O4Mg tetrahedral cells is predicted in ZnS-rich MgxZn1−xOyS1−y (x⩾4y) in the ultradilute oxygen impurity limit. Under certain conditions that are estimated for the lower growth and higher annealing temperatures of 300 and 500°C, respectively, the alloys with the separated oxygen impurities surrounded by Mg atoms are more thermodynamically preferable than the random alloys. The origin of this phenomenon is a thermodynamic advantage of MgO and ZnS bonding over MgS and ZnO bonding and the smaller strain energy of the self-assembled alloys.