• Theoretical investigation of magnesium compositional variation of structural and optoelectronic properties of wurtzite Mg$_x$Zn$_{1−x}$Se ternary alloys through first-principle calculations

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    • Keywords

       

      Wurtzite MgZnSe ternary alloys; modified Becke–Johnson-generalised gradient approximation; structural properties; optoelectronic features; optical anisotropy; birefringence.

    • Abstract

       

      First-principle calculations are carried out to explore magnesium composition-dependent structural and optoelectronic features of wurtzite Mg$_x$Zn$_{1−x}$Se ternary alloys. Analyses show a nearly linear enhancement in lattice constants (a0, c0) but a reasonably nonlinear reduction in bulkmodulus (B0)with increasingMg composition. Successive incorporation of Mg atom(s) in place of Zn in the w-ZnSe crystal results in three direct-band gap ($\Gamma–\Gamma$) semiconductor ternary alloys. The fundamental band gap shows fairly nonlinear enhancement with increasing Mgcomposition. Each of the considered wurtzite specimens is optically anisotropic. The computed components of the refractive index give uniaxial birefringence. Peaks in the dielectric function spectrum of all the specimens in the ultraviolet (UV) region are contributed exclusively or collectively by Se-4p to Mg-4s, 3p and Zn-5s, 4p electronic excitations. With the enhancement in the fundamental band gap, static optical constants ε1(0), n(0) and R(0) of the specimens reduce, while critical point energy in their ε2(ω), k(ω), σ(ω), α(ω) spectra enhances.

    • Author Affiliations

       

      UTPAL SARKAR1 2 MANISH DEBBARMA1 DEBANKITA GHOSH1 SURYA CHATTOPADHYAYA1

      1. Department of Physics, Tripura University, Suryamaninagar 799 022, India
      2. Department of Physics, Government Degree College, Kamalpur 799 285, India
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