First principles study of Bi12GeO20: Electronic, optical and thermodynamic characterizations

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dc.authorid0000-0003-2574-3516en_US
dc.contributor.authorIşık, Mehmet
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorGencer, Ayşenur
dc.contributor.authorGasanly, Nizami Mamed
dc.date.accessioned2021-04-21T12:35:46Z
dc.date.available2021-04-21T12:35:46Z
dc.date.issued2021en_US
dc.departmentKMÜ, Kamil Özdağ Fen Fakültesi, Fizik Bölümüen_US
dc.descriptionWOS:000683031900001
dc.description.abstractBismuth germanium oxide (Bi12GeO20) is one of the attractive members of sillenite compounds having fascinating photorefractive characteristics. The electronic, optical and thermodynamic properties of Bi12GeO20 were investigated using density functional theory (DFT) calculations. The experimental and calculated X-ray diffraction patterns were obtained as well-consistent with each other. The lattice constant of the cubic crystalline structure of Bi12GeO20 compound was calculated as 10.304 Å. The electronic band structure and partial density of states plots were reported and contribution of constituent atoms (Bi, Ge, O) to the valence and conduction bands was presented. The band gap energy of the Bi12GeO20 was calculated as 3.20 eV. This wide direct band gap energy provides Bi12GeO20 significant potential in ultraviolet applications. The spectra of real and imaginary components of dielectric function, refractive index, extinction coefficient and absorption coefficient were drawn in the 0−10 eV energy range. Temperature-dependent heat capacity plot indicated the Dulong-Petit limit as 825 J/mol.K. The results of the present study would present worthwhile information to device application areas of Bi12GeO20 compound.en_US
dc.identifier.citationIşık, M., Sürücü, G., Gencer, A., & Gasanly, N. M. (2021). First principles study of Bi12GeO20: Electronic, optical and thermodynamic characterizations. Materials Today Communications, 27 doi:10.1016/j.mtcomm.2021.102299en_US
dc.identifier.doi10.1016/j.mtcomm.2021.102299
dc.identifier.issn2352-4928
dc.identifier.scopus2-s2.0-85103686203
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.mtcomm.2021.102299
dc.identifier.urihttps://hdl.handle.net/11492/4971
dc.identifier.volume27en_US
dc.identifier.wosWOS:000683031900001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.institutionauthorGencer, Ayşenur
dc.language.isoen
dc.publisherElsevieren_US
dc.relation.journalMaterials Today Communicationsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBi12GeO20en_US
dc.subjectSillenitesen_US
dc.subjectDensity-Functional Theoryen_US
dc.subjectSemiconductorsen_US
dc.subjectElectronic and Optical Propertiesen_US
dc.titleFirst principles study of Bi12GeO20: Electronic, optical and thermodynamic characterizationsen_US
dc.typeArticle

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