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  Sci. Lett. J. 2012, 1: 30  
  Research Article
  Full Text
New method for synthesis of zinc metaborate Zn4B6O13 crystals via sol-gel process and DFT calculations  
  Abdolali Alemia, Sang Woo Joob, Nasrin Mohsenia, Mahboubeh Dolatyaric  
     
a Department of Inorganic Chemistry, Faculty of Chemistry, University of Tabriz, Tabriz, Iran
b School of Mechanical Engineerig. WCU Nano Research Center, Yeungnam University, Gyongsan 712-749, South Korea
c Laboratory of Photonics & Nano Crystals, School of Engineering-Emerging Technologies, University of Tabriz, Tabriz, Iran

   
  Abstract  
  In this work facile sol-gel (pechni) method has been successfully established to synthesize Zn4B6O13 crystals which have cubic crystals with lattice parameter: a =7.48 Å. 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.  
     
  Keywords  
  Zinc metaborate; crystals, Sol-Gel; Photoluminescence, DFT calculations  
     
   
     
 
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