Be-composition effect on structure, electronic and optical properties of BexZn1−xO alloys

This paper carries out first principles calculation of the structure, electronic and optical properties of BexZn1−xO alloys based on the density-functional theory for the compositions x = 0.0, 0.25, 0.5, 0.75, 1.0. The lattice constants deviations of alloys obey Vegard's law well. The BexZn1−xO alloys have the direct band gap (Γ-Γ) character, and the bowing coefficients are less than the available theoretical values. Moreover, it investigates in detail the optical properties (dielectric functions, absorption spectrum and refractive index) of these ternary mixed crystals. The obtained results agree well with the available theoretical and experimental values. (condensed matter: structural, mechanical, and thermal properties)