Characterization of the electronic and vibrational properties of Zn x Cd1−x S y Se1−y (y = 0.25, 0.75) mixed crystals by a first-principles method

First-principles calculations are launched to characterize the electronic, thermodynamic and vibrational properties of the ZnxCd1−xS0.25Se0.75 and ZnxCd1−xS0.75Se0.25 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 quaterna...

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Bibliographic Details
Published in:Journal of materials science 2019-01, Vol.54 (2), p.1382-1394
Main Authors: Paliwal, U, Sharma, G, Joshi, K B
Format: Article
Language:English
Subjects:
Bowing
Brillouin zones
Deformation effects
First principles
Free energy
Lattice parameters
Materials science
Mathematical analysis
Mixed crystals
Pressure effects
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Summary:First-principles calculations are launched to characterize the electronic, thermodynamic and vibrational properties of the ZnxCd1−xS0.25Se0.75 and ZnxCd1−xS0.75Se0.25 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.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-018-2875-2