Polytypism in ZnS, ZnSe, and ZnTe: First-principles study

Handle URI:
http://hdl.handle.net/10754/552798
Title:
Polytypism in ZnS, ZnSe, and ZnTe: First-principles study
Authors:
Boutaiba, F.; Belabbes, Abderrezak; Ferhat, M.; Bechstedt, F.
Abstract:
We report results of first-principles calculations based on the projector augmented wave (PAW) method to explore the structural, thermodynamic, and electronic properties of cubic (3C) and hexagonal (6H, 4H, and 2H) polytypes of II-VI compounds: ZnS, ZnSe, and ZnTe. We find that the different bond stacking in II-VI polytypes remarkably influences the resulting physical properties. Furthermore, the degree of hexagonality is found to be useful to understand both the ground-state properties and the electronic structure of these compounds. The resulting lattice parameters, energetic stability, and characteristic band energies are in good agreement with available experimental data. Trends with hexagonality of the polytype are investigated.
KAUST Department:
Materials Science and Engineering Program
Citation:
Polytypism in ZnS, ZnSe, and ZnTe: First-principles study 2014, 89 (24) Physical Review B
Journal:
Physical Review B
Issue Date:
23-Jun-2014
DOI:
10.1103/PhysRevB.89.245308
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.89.245308
Appears in Collections:
Articles; Materials Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorBoutaiba, F.en
dc.contributor.authorBelabbes, Abderrezaken
dc.contributor.authorFerhat, M.en
dc.contributor.authorBechstedt, F.en
dc.date.accessioned2015-05-14T08:30:13Zen
dc.date.available2015-05-14T08:30:13Zen
dc.date.issued2014-06-23en
dc.identifier.citationPolytypism in ZnS, ZnSe, and ZnTe: First-principles study 2014, 89 (24) Physical Review Ben
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.89.245308en
dc.identifier.urihttp://hdl.handle.net/10754/552798en
dc.description.abstractWe report results of first-principles calculations based on the projector augmented wave (PAW) method to explore the structural, thermodynamic, and electronic properties of cubic (3C) and hexagonal (6H, 4H, and 2H) polytypes of II-VI compounds: ZnS, ZnSe, and ZnTe. We find that the different bond stacking in II-VI polytypes remarkably influences the resulting physical properties. Furthermore, the degree of hexagonality is found to be useful to understand both the ground-state properties and the electronic structure of these compounds. The resulting lattice parameters, energetic stability, and characteristic band energies are in good agreement with available experimental data. Trends with hexagonality of the polytype are investigated.en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.89.245308en
dc.rightsArchived with thanks to Physical Review Ben
dc.titlePolytypism in ZnS, ZnSe, and ZnTe: First-principles studyen
dc.typeArticleen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDépartement de Génie Physique, Laboratoire de Physique des Matériaux et Fluides (LPMF), Université des Sciences et de la Technologie d′Oran, USTO, Oran, Algeriaen
dc.contributor.institutionInstitut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germanyen
kaust.authorBelabbes, Abderrezaken
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