Effect of Sc and Zn doping on structure and electro-optical behavior in c-BiAlO3: A DFT trial

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dc.authoridFarman, Dr. Muhamamd/0000-0001-7616-0500
dc.contributor.authorRizwan, Muhammad
dc.contributor.authorFarman, Muhammad
dc.contributor.authorAkgul, Ali
dc.contributor.authorAyub, Asma
dc.contributor.authorUsman, Zahid
dc.date.accessioned2024-12-24T19:27:31Z
dc.date.available2024-12-24T19:27:31Z
dc.date.issued2022
dc.departmentSiirt Üniversitesi
dc.description.abstractDensity Functional Theory (DFT) is an attractive route to search for new substitute lead free perovskite materials for linear and non-linear optics, with superior properties similar to PZT materials. We consider environment friendly facile c-BiAlO3 piezoelectric material, where Bi is substituted by transition metals (Sc, Zn). The effect of these dopant on the structural, electronic and optical properties of c-BiAlO3 are investigated by using generalized gradient approximation and ultrasoft pseudopotential method as implemented in CASTEP. Structural properties experience reciprocal effect on lattice constant as a function of ionic size of Impurities. In addition, a transition of indirect band gap of c-BiAlO3 to the direct one is obtained after TM impurity substitution. The optical properties such as absorption, energy loss, refractive index, dielectric function, function are computed for the energy range of 30eV. The static refractive index for pure and TM-doped obtained are 2.87, 2.99 and 3.5 respectively. Up-surges in static dielectric constants are also sighted, predicting a shift from semiconducting to metallic behavior after TM doping in c-BiAlO3. TM-doping has also boosted the absorption spectra response and reflectivity in the UV-region. Sc and Zn-doped c-BiAlO3 can be considered as potential materials in photovoltaic application.
dc.identifier.doi10.1016/j.mssp.2022.106633
dc.identifier.issn1369-8001
dc.identifier.issn1873-4081
dc.identifier.scopus2-s2.0-85126869723
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.mssp.2022.106633
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6681
dc.identifier.volume146
dc.identifier.wosWOS:000791280900001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Sci Ltd
dc.relation.ispartofMaterials Science in Semiconductor Processing
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectTransition metal
dc.subjectPlasmon frequency
dc.subjectBand gap
dc.subjectDOS
dc.subjectMetallic behavior
dc.titleEffect of Sc and Zn doping on structure and electro-optical behavior in c-BiAlO3: A DFT trial
dc.typeArticle

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