Mechanical, electronic, and optical properties of Bi2S 3and Bi2Se3 compounds: First principle investigations
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Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer Verlag
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The 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 Bi2S 3 and Bi2Se3 (tensors of elasto-optical coefficients) under pressure. © Springer-Verlag 2014.
Açıklama
Anahtar Kelimeler
Band structure, Elastic constants, Mechanical properties, Optical properties
Kaynak
Journal of Molecular Modeling
WoS Q Değeri
Scopus Q Değeri
Q2
Cilt
20
Sayı
4
