"

Cookies ussage consent

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

I agree, do not show this message again.

Structural, elastic, optoelectronic and optical properties of CuX (X= F, Cl, Br, I): A DFT study

HAMID ULLAH1,* , A. H. RESHAK2,3, KALSOOM INAYAT1, R. ALI1, G. MURTAZA4, SHERAZ5, S. A. KHAN6, H. U. DIN6, Z. A. ALAHMED7

Affiliation

  1. Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat, Pakistan
  2. New Technologies - Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic
  3. Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia
  4. Department of Physics, Material Modeling Lab, Isalmia College University Peshawer, Pakistan
  5. Department of Physics, Balochistan University of information technology ,engineering and management sciences , Pakistan
  6. Department of Physics, Hazara University Mansehra, Pakistan
  7. Department of Physics and Astronomy, King Saud University, Riyadh 11451, Saudi Arabia

Abstract

The structural, elastic, electronic and optical properties of copper halides CuX (X= F, Cl, Br, I) are performed by using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The exchange correlation potential was described by generalized gradient approximation (GGA) and Engel-Vosko generalized gradient approximation (EV-GGA). For better electronic properties we have used the modified Becke–Johnson (mBJ) potential. Copper Halides, CuX (X= F, Cl, Br, I) have zinc-blend structure (B3) and shows direct band gap. The results obtained for band structure using mBJ potential shows a significant improvement over previous theoretical work and gives closer values to the experimental available data. The elastic constants values have also been analyzed for these materials. In the elastic constants it has been found that CuF and CuBr show brittle nature while CuCl and CuI show ductile behaviour. Optical parameters, like the dielectric constant, refractive indices, reflectivity, optical conductivity and absorption coefficient has also been calculated and presented..

Keywords

DFT, mBJ potential, Elastic, optoelectronic, Optical properties.

Submitted at: Dec. 26, 2013
Accepted at: Nov. 13, 2014

Citation

HAMID ULLAH, A. H. RESHAK, KALSOOM INAYAT, R. ALI, G. MURTAZA, SHERAZ, S. A. KHAN, H. U. DIN, Z. A. ALAHMED, Structural, elastic, optoelectronic and optical properties of CuX (X= F, Cl, Br, I): A DFT study, Journal of Optoelectronics and Advanced Materials Vol. 16, Iss. 11-12, pp. 1493-1502 (2014)