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hal.structure.identifierLaboratoire de Physique des Matériaux et Modélisation des Systèmes [LP2MS]
dc.contributor.authorEL-MRABET, Rajae
hal.structure.identifierLaboratoire de Physique des Matériaux et Modélisation des Systèmes [LP2MS]
dc.contributor.authorKASSOU, Said
hal.structure.identifierLaboratoire de Physique des Matériaux et Modélisation des Systèmes [LP2MS]
dc.contributor.authorTAHIRI, Obaida
hal.structure.identifierLaboratoire de Physique des Matériaux et Modélisation des Systèmes [LP2MS]
dc.contributor.authorBELAARAJ, Abdesselam
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGUIONNEAU, Philippe
dc.date.issued2016
dc.identifier.issn2190-5444
dc.description.abstractEnIn the current study, a combination between theoretical and experimental studies has been made for the hybrid perovskite [NH3-(CH2)10-NH3]ZnCl4. The density functional theory (DFT) was performed to investigate structural and electronic properties of the tilted compound. A local approximation (LDA) and semi-local approach (GGA) were employed. The results are obtained using, respectively, the local exchange correlation functional of Perdew-Wang 92 (PW92) and semi local functional of Perdew-Burke-Ernzerhof (PBE). The optimized cell parameters are in good agreement with the experimental results. Electronic properties have been studied through the calculation of band structures and density of state (DOS), while structural properties are investigated by geometry optimization of the cell. Fritz-Haber-Institute (FHI) pseudopotentials were employed to perform all calculations. The optical diffuse reflectance spectra was mesured and applied to deduce the refractive index (n), the extinction coefficient (k), the absorption coefficient (α), the real and imaginary dielectric permittivity parts (εr,εi)) and the optical band gap energy Eg. The optical band gap energy value shows good consistent with that obtained from DFT calculations and reveals the insulating behavior of the material.
dc.language.isoen
dc.publisherSpringer
dc.title.enTheoretical and experimental investigations of optical, structural and electronic properties of the lower-dimensional hybrid [NH3-(CH2)10-NH3]ZnCl4
dc.typeArticle de revue
dc.identifier.doi10.1140/epjp/i2016-16369-x
dc.subject.halChimie/Matériaux
bordeaux.journalThe European Physical Journal Plus
bordeaux.page369 (9 p.)
bordeaux.volume131
bordeaux.peerReviewedoui
hal.identifierhal-01390725
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01390725v1
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