Impact of hydrogen and oxygen defects on the lattice parameter of chemical vapor deposited zinc sulfide

The lattice parameter of cubic chemical vapor deposited (CVD) ZnS with measured oxygen concentrations <0.6 at. % and hydrogen impurities of <0.015 at. % has been measured and found to vary between −0.10% and +0.09% relative to the reference lattice parameter (5.4093 A) of oxygen-free cubic ZnS as reported in the literature. Defects other than substitutional O must be invoked to explain these observed volume changes. The structure and thermodynamic stability of a wide range of native and impurity induced defects in ZnS have been determined by ab initio calculations. Lattice contraction is caused by S-vacancies, substitutional O on S sites, Zn vacancies, H in S vacancies, peroxy defects, and dissociated water in S-vacancies. The lattice is expanded by interstitial H, H in Zn vacancies, dihydroxy defects, interstitial oxygen, Zn and [ZnHn] complexes (n = 1,…,4), interstitial Zn, and S2 dumbbells. Oxygen, though present, likely forms substitutional defects for sulfur resulting in lattice contraction rather th...

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