Ab Initio Study of the ZnSnSb2 Semiconductor

For the chalcopyrite-like ZnSnSb 2 crystal, the equilibrium crystal-lattice parameters a = 6.2893 Å, c = 12.5975 Å, and u = 0.2314 and the band structure involving the band gap E g = 0.43 eV are determined by ab initio calculations based on density functional theory. The phonon vibrational frequenci...

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Bibliographic Details
Published in:Semiconductors (Woodbury, N.Y.) N.Y.), 2018-12, Vol.52 (13), p.1715-1720
Main Author: Basalaev, Yu. M.
Format: Article
Language:English
Subjects:
Chalcopyrite
Composite Semiconductors
Crystal lattices
Crystals
Density functional theory
Elastic properties
Elastic waves
Elasticity
Lattice parameters
Magnetic Materials
Magnetism
Mathematical analysis
Microcrystalline
Microhardness
Nanocrystalline
Physics
Physics and Astronomy
Porous
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Summary:For the chalcopyrite-like ZnSnSb 2 crystal, the equilibrium crystal-lattice parameters a = 6.2893 Å, c = 12.5975 Å, and u = 0.2314 and the band structure involving the band gap E g = 0.43 eV are determined by ab initio calculations based on density functional theory. The phonon vibrational frequencies, the elastic constants ( C 11 = 89.3, C 12 = 41.9, C 13 = 41.8, C 33 = 90.4, C 44 = 43.9, and C 66 = 44.1), the phase velocities of elastic waves, the elasticity moduli, the microhardness (2.29 GPa), and the Grüneisen elastic parameter (1.5) are calculated. The temperature dependences of the heat capacity and thermodynamic potential are considered (in the range from 20 to 633 K).
ISSN:1063-7826
1090-6479
DOI:10.1134/S1063782618130043