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Investigation of structural, mechanical and optoelectronic properties of cubic Cd1−x−yZnxHgySe quaternary alloys through first-principle calculations

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Abstract

Structural, mechanical and optoelectronic features of zinc-blende Cd1−x−yZnxHgySe quaternary alloys as well as allied binary compounds and ternary alloys have been investigated through first-principle calculations. Computed elastic stiffness constants ensure that each specimen is mechanically stable, ductile, elastically anisotropic and compressible. The covalent bonding plays a superior role over ionic bonding in each specimen. The phonon dispersion spectra ensure that each binary compound is dynamically stable, while each ternary or quaternary alloy exhibits dynamical instability. Each semiconductor alloy exhibits a direct (Γ–Γ) bandgap. Electrons possess lower effective mass compared to holes. Electrons excited from the Se-4p state of valence band to Zn-5s, Cd-6s and Hg-7s states of conduction band contribute peaks in dielectric function spectra of the considered specimens. Computed oscillator strength of quaternary alloys reveals availability of adequate number of electrons in respective conduction bands. On the basis of computed optoelectronic properties, the alloys would be suitable to fabricate near-UV and UV optoelectronic devices.

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Acknowledgements

The DST-INSPIRE-SRF [Ref. No DST/INSPIRE/03/2017/002068] of the DST, Government of India, is gratefully acknowledged by Sayantika Chanda.

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  1. Department of Physics, Tripura University, Suryamaninagar, 799022, India

    Sayantika Chanda, Manish Debbarma, Debankita Ghosh, Bimal Debnath & Surya Chattopadhyaya

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  1. Sayantika Chanda
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Correspondence to Surya Chattopadhyaya.

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Chanda, S., Debbarma, M., Ghosh, D. et al. Investigation of structural, mechanical and optoelectronic properties of cubic Cd1−x−yZnxHgySe quaternary alloys through first-principle calculations. Bull Mater Sci 45, 34 (2022). https://doi.org/10.1007/s12034-021-02610-3

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