Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 74, Issue -, Pages 628-642Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052520618014099
Keywords
ab initio; ZnO/ZnS; polytypes; heterostructures; density functional theory (DFT); DFT-LDA
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Funding
- Ministarstvo Prosvete, Nauke i Tehnoloskog Razvoja [45012]
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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-Ernzerh of 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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