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Journal of Materials Science

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11-09-2018 | Computation

Characterization of the electronic and vibrational properties of Zn_xCd_1−xS_ySe_1−y (y = 0.25, 0.75) mixed crystals by a first-principles method

Authors: U. Paliwal, G. Sharma, K. B. Joshi

Published in: Journal of Materials Science | Issue 2/2019

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Abstract

First-principles calculations are launched to characterize the electronic, thermodynamic and vibrational properties of the Zn_xCd_1−xS_0.25Se_0.75 and Zn_xCd_1−xS_0.75Se_0.25 mixed crystals (x = 0.0, 0.25, 0.50, 0.75 and 1.0). The equilibrium lattice constants and bulk moduli are deduced for the ten quaternary semiconductors. The electronic bandgaps and related electronic characteristics such as bowing are evaluated. Effect of pressure is seen, and the volume deformation potential and pressure coefficients are calculated. Strain energy calculations support suitability of this system to construct quantum devices. The vibrational frequencies at the centre of Brillouin zone are reported, and the entropic contribution in the free energy is found. Results are in good agreement with other data, wherever available.

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Title: Characterization of the electronic and vibrational properties of ZnxCd1−xSySe1−y (y = 0.25, 0.75) mixed crystals by a first-principles method
Authors: U. Paliwal
G. Sharma
K. B. Joshi
Publication date: 11-09-2018
Publisher: Springer US
Published in: Journal of Materials Science / Issue 2/2019
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-018-2875-2

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