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ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds
Author(s) -
Zagorac Dejan,
Zagorac Jelena,
Schön J. Christian,
Stojanović Nemanja,
Matović Branko
Publication year - 2018
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520618014099
Subject(s) - ab initio , heterojunction , density functional theory , materials science , nanostructure , ab initio quantum chemistry methods , crystal structure , nanotechnology , computational chemistry , chemical physics , crystallography , chemistry , molecule , optoelectronics , organic chemistry
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 ZnO 1– x S x 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.