Band Structure and Optical Properties of BiOCl: Density Functional Calculation

Authors : Husnu KOC, Harun AKKUS, Amirullah MAMEDOV

Pages : 9-17

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Publication Date : 2012-01-24

Article Type : Research Paper

Abstract :The electronic band structures, density of states insert ignore into journalissuearticles values(DOS); and optical properties of  BiOCl Crystal are investigated using the density functional theory under the local density approximation insert ignore into journalissuearticles values(LDA);. The obtained electronic band structure show that BiOCl crystal has an indirect forbidden band gap of 2.45 eV. The structural optimization for BiOCl has been performed using the LDA. The result of the structure optimization of BiOCl have been compared with the experimental results and have been found to be in good agreement with these results. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valence electrons and the effective optical dielectric constant are calculated.    
Keywords : BiOCl, Ab inito, band structure, optical properties