First-principles calculations of the structural, electronic, elastic, phase diagram and thermal properties of Zn_1−xBe_xTe ternary alloy

Abstract

The structural, electronic, elastic, thermal and thermodynamic properties of Zn1−xBexTe semiconductor alloys have been investigated using the full-potential linearized augmented plane wave method within density functional theory. We use both the Wu–Cohen and the Engel–Vosko generalized gradient approximations of the exchange-correlation energy that are based on the optimization of the total energy and the corresponding potential, respectively. The ground state properties such as lattice constants, bulk modulus and elastic constants are in good agreement with numerous experimental and theoretical data. The calculated band structures show that the band gap undergoes a direct to indirect transition at a given concentration. A regular-solution model is used to investigate the thermodynamic stability of the alloy that mainly indicates a phase miscibility gap. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties of the alloy.

The study of structural, electronic, elastic and optical properties in Be1−xZnxTe alloys

“…Lattice parameters for Be 1 À x Zn x Te alloys have been explored as 5.80 for x ¼0.25, 4.31 and 4.31 and 6.10 for x¼0.5 and 6.06 Å for x¼0.75 respectively. Lattice parameters appear to be in agreement with those previously calculated [9,15,16]. The bulk modulus for Be 1 À x Zn x Te are 57.01, 52.50 and 45.84 GPa.…”

“…where ℏωis the coming photon energy, p is the momentum operator, ℏ i ∂ ∂x ; kn is the wave function and the energy eigenvalue,E kn and f ðknÞis fermi dispersion function [15] 49.58 [15] 66.37 [15] …”

Ab initiocalculations of the structural, electronic, thermodynamic and thermal properties of BaSe1−xTexalloys

“…In recent times II-VI chalcogenide semiconductors have become a focus of research owing to their advanced technological applications, for example in luminescent devices, infrared devices, luminescence imaging and radiation dosimetry [1][2][3].…”