Role of Zn in modification of electronic and optical properties of c-SrZrO3: a computational insight

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dc.authoridFarman, Dr. Muhamamd/0000-0001-7616-0500
dc.contributor.authorRizwan, Muhammad
dc.contributor.authorAnam, S.
dc.contributor.authorFarman, Muhammad
dc.contributor.authorAkgul, Ali
dc.contributor.authorUzma, M.
dc.date.accessioned2024-12-24T19:28:28Z
dc.date.available2024-12-24T19:28:28Z
dc.date.issued2020
dc.departmentSiirt Üniversitesi
dc.description.abstractIn this article, a DFT study is carried out to explore the electronic, structural and optical properties of SrZrO3(SZO). Zn is doped at Sr site in minimum quantity to explore the minimal effect of Zn on electronic behaviour and its impact on other properties. For investigation of these properties, Ultrasoft pseudopotentials (USP) and Generalized Gradient Approximation suggested by Perdew, Burke, and Ernzerhof (GGA-PBE) functional is executed. The inclusion of Zn at Sr site in SZO affects the electronic and optical properties significantly. Band gap was expressively reduced from 3.315 eV to 2.618 eV which has direct impact with interacting energies. The nature of band gap for both intrinsic and doped systems remain indirect which means Zn inclusion did not affect the nature of band gap. The change in electronic properties due to addition of impurity leads towards change in optical properties. All the optical properties including complex dielectric function, absorption spectra, reflection coefficient, refractive index and extinction coefficient were calculated. The results showed a clear red shift in the absorption spectra along with peak shifting from 2.98 eV to 0.63 eV and the refractive index obtained for pure material is 2.13 which then altered to 2.45 due to doping. Doping of zinc in SZO significantly alter the electronic and optical properties and thus making it a valuable asset for optoelectronic devices.
dc.identifier.doi10.1088/1402-4896/ab9f7b
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue8
dc.identifier.scopus2-s2.0-85088401754
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1088/1402-4896/ab9f7b
dc.identifier.urihttps://hdl.handle.net/20.500.12604/7072
dc.identifier.volume95
dc.identifier.wosWOS:000549253600001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIop Publishing Ltd
dc.relation.ispartofPhysica Scripta
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectabsorption
dc.subjectband gap
dc.subjectrefractive index
dc.subjectdensity functional theory
dc.subjectdensity of state
dc.titleRole of Zn in modification of electronic and optical properties of c-SrZrO3: a computational insight
dc.typeArticle

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