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Theoretical prediction of structural, electronic and optical properties of quaternary alloy Zn1−xBexSySe1−y

Within density functional theory based on the full potential-linearized augmented plane wave method, we carry out the first-principles calculation of the structural, electronic, and optical properties of the zinc blende quaternary alloy Zn1−xBexSySe1−y. The Perdew—Burke—Ernzerhof generalized gradient approximation based on the optimization of total energy and the Engel—Vosko generalized gradient approximation based on the optimization of the corresponding potential are used. Our investigation on the effect of the composition on lattice constants, bulk modulus, band gap, optical dielectric constant, and refractive index shows a non-linear dependence. The energy gap Eg(x, y) has been determined over the entire compositions x and y. In addition, the energy band gap of the technologically important quaternary alloy Zn1−xBexSySe1−y in conditions of being lattice matched to ZnS substrate has been investigated. It is noteworthy that the present work is the first theoretical study of the quaternary alloy of interest.