The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal
T. Babuka1, O. O. Gomonnai2, K. E. Glukhov1, L. Yu. Kharkhalis1, A. V. Gomonnai2, 3 and M. Makowska-Janusik4
1Institute for Physics and Chemistry of Solid State, Uzhhorod National University, Uzhhorod, Ukraine
2Uzhhorod National University, Uzhhorod, Ukraine
4Faculty of Science and Technology, Jan Dlugosz University in Czestochowa, Czestochowa, Poland
Received July 9, 2021, published online November 25, 2021
The elastic and vibrational properties of the TIInS2 and TlIn(S0.75Se0.25)2 crystals were first calculated applying DFT/PBE method augmented by dispersion correction (DFT/PBE-D). The elastic constants Cij, bulk modulus B, Young’s modulus E, shear modulus G, Poisson’s ratio σ, and coefficient B/G were calculated for the studied crystals. The phonon energy dispersion curves and partial densities of the phonon states for the TIInS2 and TlIn(S0.75Se0.25)2 were also calculated. The obtained data are comparable with the experimental results. Anomalies occurring in the phonon energies observed for the TlIn(S0.75Se0.25)2 crystal were explained.
Key words: first-principles calculations, dispersion correction, elastic properties, vibrational properties.