ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds
Samo za registrovane korisnike
2018
Autori
Zagorac, DejanZagorac, Jelena B.
Schön, Johann Christian
Stojanović, Nemanja
Matović, Branko
Članak u časopisu (Objavljena verzija)
,
© International Union of Crystallography, 2018
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
ab initio / ZnO/ZnS / polytypes / heterostructures / density functional theory (DFT) / DFT-LDAIzvor:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2018, 74, 6, 628-642Finansiranje / projekti:
- Sinteza, procesiranje i karakterizacija nanostrukturnih materijala za primenu u oblasti energije, mehaničkog inženjerstva, zaštite životne stredine i biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.1107/S2052520618014099
ISSN: 2052-5206
WoS: 000452796800015
Scopus: 2-s2.0-85057134649
URI
http://scripts.iucr.org/cgi-bin/paper?S2052520618014099https://vinar.vin.bg.ac.rs/handle/123456789/8063
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Zagorac, Dejan AU - Zagorac, Jelena B. AU - Schön, Johann Christian AU - Stojanović, Nemanja AU - Matović, Branko PY - 2018 UR - http://scripts.iucr.org/cgi-bin/paper?S2052520618014099 UR - https://vinar.vin.bg.ac.rs/handle/123456789/8063 AB - 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. T2 - Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials T1 - ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds VL - 74 IS - 6 SP - 628 EP - 642 DO - 10.1107/S2052520618014099 ER -
@article{ author = "Zagorac, Dejan and Zagorac, Jelena B. and Schön, Johann Christian and Stojanović, Nemanja and Matović, Branko", year = "2018", abstract = "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.", journal = "Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials", title = "ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds", volume = "74", number = "6", pages = "628-642", doi = "10.1107/S2052520618014099" }
Zagorac, D., Zagorac, J. B., Schön, J. C., Stojanović, N.,& Matović, B.. (2018). ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds. in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 74(6), 628-642. https://doi.org/10.1107/S2052520618014099
Zagorac D, Zagorac JB, Schön JC, Stojanović N, Matović B. ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds. in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 2018;74(6):628-642. doi:10.1107/S2052520618014099 .
Zagorac, Dejan, Zagorac, Jelena B., Schön, Johann Christian, Stojanović, Nemanja, Matović, Branko, "ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds" in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 74, no. 6 (2018):628-642, https://doi.org/10.1107/S2052520618014099 . .