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The range of feasible ZnO/ZnS polytypes has been explored, predicting alternative structural arrangements compared with previously suggested or observed structural forms of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. All calculations were performed ab initio using density functional theory–local density approximation and hybrid Heyd–Scuseria–Ernzerhof functionals. Specifically, pure ZnO and ZnS compounds and mixed ZnO1–xSx compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66 and 0.75) are investigated and a multitude of possible stable polytypes for ZnO/ZnS compounds creating new possibilities for synthesis of new materials with improved physical and chemical properties are identified.

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Portable Document Format (PDF) file https://doi.org/10.1107/S2052520618014099/ps5071sup1.pdf
Method description; Summary of structural data for each calculated modification of the ZnO/ZnS compounds found after local optimizations performed using LDA and HSE functionals; Additional E(V) curves and visualizations of polytypes


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