Ab initio study of structural parameters and optical properties of ZnTe1−xOx

The present work employs the full potential linearized augmented plane wave (FP-LAPW) technique to investigate the structural and optical properties of zinc-blende-structured ZnTe1−xOx with oxygen concentration in the range 0–1. Features such as lattice constant, bulk modulus and its pressure derivative have been reported. In agreement with X-ray diffraction measurement, it is found that the lattice constant of ZnTe1−xOx does not follow Vegard’s law. In addition, the spectral dependence of the dielectric functions of the material system of interest for various oxygen concentrations at energies below and above the fundamental absorption edge are examined and discussed. The calculated static and high-frequency dielectric constants are found to agree reasonably well with those reported in the literature. Other case, our results are predictions. The information derived from the present study may be useful for optical emitters/converters or intermediate/defect band solar cells.

► Structural parameters of ZnTe1−xOx ternary alloys. ► Optical properties of ZnTe1−xOx ternary alloys. ► Materials for optical emitters/convertors and intermediate/defect band solar cells.