Ab initio study of structural, electronic and optical properties of ternary CdO1−xSex alloys using special quasi-random structures

Abstract

The structural, electronic, and optical properties of binary CdO, CdSe, and their ternary CdO1−xSex alloys (0 ≤ x ≤ 1) in the rock salt and zinc blend phases have been studied by the special quasi-random structure (SQS) method. All the calculations are performed using full-potential linearized augmented plane wave plus local orbital's (FP-LAPW+lo) method within the framework of density function theory (DFT). We use Wu—Cohen (WC) generalized gradient approximation (GGA) to calculate structural parameters, whereas both Wu—Cohen and Engel—Vosko (EV) GGA have been applied to calculate electronic structure of the materials. Our predicted results of lattice constant and bulk modulus show only a slight deviation from Vegard's law for the whole concentrations. The obtained band structure indicates that for the rock-salt phase, the ternary alloys present semi-metallic behavior, while for the zinc blend phase, semiconductor behavior with direct bandgap is observed with decreasing order of x except for CdSe. Finally, by incorporating the basic optical properties, we discuss the dielectric function, refractive index, optical reflectivity, the absorption coefficient, and optical conductivity in terms of incident photon energy up to 14 eV. The calculated results of both binaries are in agreement with existing experimental and theoretical values.