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Optoelectronic properties of XYAs2 (X=Zn, Cd; Y=Si, Sn) chalcopyrite compounds

G. MURTAZA1,* , IBGHAT-ULLAH2, R. KHENATA3,4, A. H. RESHAK5,6, S.S. HAYAT2

Affiliation

  1. Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
  2. Department of Physics Hazara University Mansehra, KPK, Pakistan
  3. LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria
  4. Depatment of Physics and Astronomy, King Saud University, P.O Box 2455, Riyadh 11451,Saudi Arabia
  5. New Technologies - Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic
  6. School of Material Engineering, Malaysia University of Perlis, P.O Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia

Abstract

First principle calculations are performed to predict the electronic and optical properties of XYP2 (X=Zn, Cd; Y=Si, Ge, Sn) semiconductors chalcopyrite. Our calculated results are in excellent agreement with the available experimental values. The bandgap values decrease by changing the cations X from Zn to Cd as well as Y from Si to Ge to Sn in XYAs2. The Zn and Cd-d states contribute significantly in the density of states. The distribution of thevalence charge density indicates theexistence ofthe covalent bonding between cations and anion. Optical properties of these compounds are described in terms of refractive index and reflectivity. The predicted refractive indexes are in excellent agreement with the measured ones.CdGeAs2 possess a high birefringence compared to the other compounds.Reflectivity is above 50% in the visible and ultraviolet regions of energy spectrum. The nature of the direct band gap in these compounds and their high reflectivity in visible and ultraviolet (UV) regions, make them promising candidate for optoelectronic, photonic and optic applications..

Keywords

Density functional theory, Chalcopyrites, Electronic properties, Optical properties.

Submitted at: April 15, 2013
Accepted at: Jan. 22, 2014

Citation

G. MURTAZA, IBGHAT-ULLAH, R. KHENATA, A. H. RESHAK, S.S. HAYAT, Optoelectronic properties of XYAs2 (X=Zn, Cd; Y=Si, Sn) chalcopyrite compounds, Journal of Optoelectronics and Advanced Materials Vol. 16, Iss. 1-2, pp. 110-116 (2014)