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Fizika i Tekhnika Poluprovodnikov, 2020, Volume 54, Issue 10, Page 1003
(Mi phts6663)
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This article is cited in 2 scientific papers (total in 2 papers)
Electronic properties of semiconductors
Elastic and thermal properties of orthorhombic and tetragonal phases of Cu$_2$ZnSiSe$_4$ by first principles calculations
Y. Gao, W. Guan, Y. Dong Xinyang College, School of Science and Technology,
Xinyang 464000, P.R.China
Abstract:
In this paper, based on density functional theory (DFT), the structural, elastic and thermal properties of different structures of the quaternary compound Cu$_2$ZnSiSe$_4 $ were studied theoretically. The structural parameters are found to be in good agreement with experimental results. The independent elastic constants are calculated and analyzed, the results show that the structures have mechanical stability. The bulk modulus, Poisson’s ratio, and universal anisotropy index of Cu$_2$ZnSiSe$_4$ are obtained in detail. In order to accurately describe the thermodynamic properties of Cu$_2$ZnSiSe$_4$, the parameters of Debye temperature, thermal expansion coefficient, heat capacity $C_v$ and $C_p$ were analyzed under different pressures and temperatures.
Keywords:
Cu$_2$ZnSiSe$_4$, density function theory, elastic, thermal.
Received: 13.06.2019 Revised: 11.11.2019 Accepted: 11.05.2020
Citation:
Y. Gao, W. Guan, Y. Dong, “Elastic and thermal properties of orthorhombic and tetragonal phases of Cu$_2$ZnSiSe$_4$ by first principles calculations”, Fizika i Tekhnika Poluprovodnikov, 54:10 (2020), 1003; Semiconductors, 54:10 (2020), 1185–1190
Linking options:
https://www.mathnet.ru/eng/phts6663 https://www.mathnet.ru/eng/phts/v54/i10/p1003
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