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• W2799692687 abstract "Synthesis from aqueous solutions is an affordable method for fabrication of II–VI semiconductors. However, application of this method often imposes a disorder of crystal lattice, manifesting as a rich variety of polytypes arising from wurtzite and zinc blende phases. The origin of this disordering still remains debatable. Here, the influence of the most likely impurity at water environment – substitutional oxygen – on the polytypic equilibrium of zinc sulphide is studied by means of density-functional tight-binding method. According to calculations, the inclusion of such oxygen does not affect the polytypic equilibrium. Apart of thermodynamic stability, the electronic and elastic properties of ZnS polytypes are studied as the function of oxygen distribution." @default.
• W2799692687 created "2018-05-17" @default.
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• W2799692687 date "2018-06-01" @default.
• W2799692687 modified "2023-09-26" @default.
• W2799692687 title "Stability and electronic properties of oxygen-doped ZnS polytypes: DFTB study" @default.
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• W2799692687 doi "https://doi.org/10.1016/j.chemphys.2018.04.017" @default.
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