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

• Published in: Journal of molecular modeling 2014-04, Vol.20 (4), p.2180-2180, Article 2180
• Main Authors: Koc, Husnu, Ozisik, Hacı, Deligöz, Engin, Mamedov, Amirullah M., Ozbay, Ekmel
• Format: Article
• Language: English
• Subjects: Algorithms; Bismuth - chemistry; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Elasticity; Electronics; Electrons; Models, Theoretical; Molecular Medicine; Original Paper; Sulfides - chemistry; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-014-2180-1

The structural, mechanical, electronic, and optical properties of orthorhombic Bi 2 S 3 and Bi 2 Se 3 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 nonlinearities for Bi 2 S 3 and Bi 2 Se 3 (tensors of elasto-optical coefficients) under pressure. Figure Energy spectra of dielectric function and energy-loss function (L) along the x- and z-axes for Bi 2 S 3