Ab initio Studies of Elastic Properties of CdSe1 – xSx Solid State Solution

Authors I.V. Semkiv1 , A.I. Kashuba1 , H.A. Ilchuk1 , B. Andriyevsky2 , N.Yu. Kashuba1, M.V. Solovyov1

1Lviv Polytechnic National University, 12, S. Bandera Str., 79013 Lviv, Ukraine

2Koszalin University of Technology, 2, Sniadeckich Str., 75-453 Koszalin, Poland

Е-mail andrii.i.kashuba@lpnu.ua
Issue Volume 15, Year 2023, Number 2
Dates Received 23 December 2022; revised manuscript received 15 April 2023; published online 27 April 2023
Citation I.V. Semkiv, A.I. Kashuba, H.A. Ilchuk, et al., J. Nano- Electron. Phys. 15 No 2, 02014 (2023)
DOI https://doi.org/10.21272/jnep.15(2).02014
PACS Number(s) 62.20.fg, 62.20.dq, 71.15.Nc
Keywords Solid state solution, Elastic properties (2) , Elastic modulus, Poisson ratio, Debye temperature.

The elastic properties of the CdSe1 – xSx (x  0 – 1, with x  0.25) solid state solution in the framework of density functional theory calculations were investigated. The structures of the CdSe1 – xSx samples are obtained by the substitution of sulfur with selenium atoms in hexagonal CdS. The Young’s modulus, shear modulus, bulk modulus and Poisson ratio of CdSe1 – xSx crystals were calculated from first principles. The dependences of the elastic properties of the CdSe1 – xSx solid solution on the content index x within the interval 0  x  1 are analyzed. According to Frantsevich rule and value of Poisson ratio the materials have been classified as ductile. Zener anisotropy factor and Kleimann parameter are calculated on the basis of the elastic constants Cij. Also, concentration dependence of longitudinal elastic wave velocity, transverse elastic wave velocity and average sound velocity are calculated. Based on the average sound velocity the concentration behavior of Debye temperature was calculated. The correlation analysis shows a good agreement of the calculation results (elastic modulus and Debye temperature) with known experimental data.

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