new method for synthesis of zinc metaborate zn4b6o13 crystals via sol-gel process and investigation of dft calculations

in this work facile sol-gel (pechni) method has been successfully established to synthesize zn4b6o13 nanocrystals which have cubic crystals with lattice parameter: a =7.48 a. the structure and morphology of the obtained material were studied by x-ray diffraction (xrd), infrared spectra (ir), scanning electron microscopy (sem) and photoluminescence analysis. the experimental results show a band gap of 3.306 ev for the synthesized materials. density functional theory (dft) calculations by gga-pbe method show, the crystals belong to the semiconductors with an indirect energy band gap of about 3.289 ev. the calculated band gap using the gga-pbe method is comparable with the experimental results. the optical properties include the dielectric spectra; absorption, reflectivity and energy-loss spectra, and the origin of spectral peaks were analyzed based on the electronic structures.