Self-assembling of 1O4Ca clusters in ZnS-rich CaxZn1−xS:O

Self-assembling conditions of 1O4Ca tetrahedral clusters in the wide bandgap ZnS-rich CaxZn1−xS alloys doped with oxygen with the Ca content up to 10% are represented. The cause of self-assembling is a decrease of the strain energy after cluster formation. Self-assembling conditions were theoretically studied in the temperature range from 300 to 500 ∘C. The occurrence of 1O4Ca clusters depends only on the Ca content and temperature and at temperatures of 300 and 500 ∘C, 1O4Ca clusters occur at Ca contents x=0.037 and x=0.09, respectively. The temperature of self-assembling completion when all oxygen atoms are in 1O4Ca clusters is determined by Ca and oxygen contents.