Sulfur impurity level in the O-rich ZnSxO1-x alloy obtained by the first principle calculation

摘要

The LDA + U method is employed to study the electronic properties of ZnSxO1-x (0 <= x <= 0.25). The calculated results are consistent with the experimental results. It is found that the substitution of oxygen atoms by sulfur atoms can bring a localized sulfur defect level into ZnO. The sulfur level appears at 0.398 eV above the Gamma VBM of ZnO. It is also found that the strongly localized effect of the sulfur level in the composition range (0 < x <= 0.1875) can pin the Gamma VBM of ZnSxO1-x in the vicinity of the initial sulfur level. If the sulfur fraction goes on increasing, the sharp peak of the S-3p states cannot be observed, demonstrating that the localized effect weakens.