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

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Abstract

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 nonlinearities for Bi2S3 and Bi2Se3 (tensors of elasto-optical coefficients) under pressure.

Energy spectra of dielectric function and energy-loss function (L) along the x- and z-axes for Bi2S3

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Authors and Affiliations

  1. Department of Physics, Siirt University, 56100, Siirt, Turkey

    Husnu Koc

  2. Department of Computer and Instructional Technologies Teaching, Aksaray University, 68100, Aksaray, Turkey

    Hacı Ozisik

  3. Department of Physics, Aksaray University, 68100, Aksaray, Turkey

    Engin Deligöz

  4. Nanotechnology Research Center (NANOTAM), Bilkent University, 06800, Bilkent, Ankara, Turkey

    Amirullah M. Mamedov & Ekmel Ozbay

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  1. Husnu Koc
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  2. Hacı Ozisik
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Correspondence to Husnu Koc.

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Koc, H., Ozisik, H., Deligöz, E. et al. Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations. J Mol Model 20, 2180 (2014). https://doi.org/10.1007/s00894-014-2180-1

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