Computed equilibrium structures of cubic ZnS and its point defects: (a) pure ZnS, (b) Zn-vacancy with two H atoms, (c) S-vacancy with two H atoms, (d) Zn on S-site, (e) ZnH2 on S-site, (f)ZnH4 on S-site, (g) interstitial H, (h) peroxy defect (O2) on S-site, (i) interstitial O (SO dumbbell), (j) interstitial S (S2 dumbbell), (k) dihydroxy defect (OH)2, and (l) water defect on S-site. Interatomic distances are given in Å.
Calculated lattice parameter values taken from published expressions, assuming [O] is 0.22–0.60 at. % as measured by IGA. Details on the fabrication differences of these ZnS samples have been previously discussed. 18,19
Energy of formation of point defects and their influence on the equilibrium lattice parameter of cubic ZnS. All calculations were performed on the DFT-GGA level of theory for a supercell with 32 sites on each sub-lattice. Table is ranked according to relative effect on the lattice parameter.
Article metrics loading...
Full text loading...