Ab Initio Study of the ZnSnSb2 Semiconductor
- Authors: Basalaev Y.M.1
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Affiliations:
- Kemerovo State University
- Issue: Vol 52, No 13 (2018)
- Pages: 1715-1720
- Section: Microcrystalline, Nanocrystalline, Porous, and Composite Semiconductors
- URL: https://journals.rcsi.science/1063-7826/article/view/204890
- DOI: https://doi.org/10.1134/S1063782618130043
- ID: 204890
Cite item
Abstract
For the chalcopyrite-like ZnSnSb2 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 Eg = 0.43 eV are determined by ab initio calculations based on density functional theory. The phonon vibrational frequencies, the elastic constants (C11 = 89.3, C12 = 41.9, C13 = 41.8, C33 = 90.4, C44 = 43.9, and C66 = 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).
About the authors
Yu. M. Basalaev
Kemerovo State University
Author for correspondence.
Email: ymbas@mail.ru
Russian Federation, Kemerovo, 650043