Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720;
dc.contributor.authorKoç, Hüsnü
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorDeligöz, Engin
dc.contributor.authorMamedov, Amirullah
dc.contributor.authorÖzbay, Ekmel
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:21Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:21Z
dc.date.issued2014
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe structural, mechanical, electronic, and optical properties of orthorhombic Bi2S3 and Bi2Se3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. The elastic constants are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factor, and Debye temperature of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Furthermore, the band structures and optical properties such as real and imaginary parts of dielectric functions, energy-loss function, the effective number of valance electrons, and the effective optical dielectric constant have been computed. We also calculated some non-linearities for Bi2S3 and Bi2Se3 (tensors of elasto-optical coefficients) under pressure.
dc.identifier.doi10.1007/s00894-014-2180-1
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue4en_US
dc.identifier.pmid24633776
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1007/s00894-014-2180-1
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5556
dc.identifier.volume20en_US
dc.identifier.wosWOS:000334934900041
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBand Structure
dc.subjectBi2S3
dc.subjectBi2Se3
dc.subjectElastic Constants
dc.subjectMechanical Properties
dc.subjectOptical properties
dc.titleMechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations
dc.typeArticle

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