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    • Keywords


      Cd$_{1-x-y}$Zn$_x$Hg$_y$Se; first-principle calculations; structural and mechanical properties; mBJ-GGA and PBE+U; optoelectronic properties.

    • Abstract


      Structural, mechanical and optoelectronic features of zinc-blende Cd$_{1-x-y}$Zn$_x$Hg$_y$Se 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 (${\Gamma}$–${\Gamma}$) 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.

    • Author Affiliations



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