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Electronic structure and optical properties of chalcopyrite CuYZ2 (Y=Al, Ga, In; Z=S, Se): an ab initio study

A. SAJID1, IBGHAT-ULLAH2, G. MURTAZA3,* , R. KHENATA4, A. MANZAR2, S. BIN OMRAN5

Affiliation

  1. Department of Physics, GC University Faisalabad,9 Allama Iqbal Road, 38000, Faisalabad, Pakistan
  2. Department of Physics Hazara University Mansehra, KPK, Pakistan
  3. Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar
  4. LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria
  5. Depatment of Physics and Astronomy, King Saud University, P.O Box 2455, Riyadh 11451, Saudi Arabia

Abstract

The electronic and optical properties of CuYZ2 (Y=Al, Ga, In; Z=S, Se) compounds are calculated by using highly accurate first principal technique. Our calculated band gaps of these compounds are in excellent agreement with the experimental results. Electronic structure and charge density calculations show that these compounds have a direct band gap (Г- Г) with a predominantly covalent bonding. Refractivity and reflectivity spectra of these ternary chalcopyrites are discussed and compared with the available experimental spectra. On the basis of direct and wide bandgap the materials are very suitable for optoelectronic devices in the visible and ultraviolet regions of the electromagnetic spectrum..

Keywords

DFT, Chalcopyrite, Bandgap, Refraction.

Submitted at: March 26, 2013
Accepted at: Jan. 22, 2014

Citation

A. SAJID, IBGHAT-ULLAH, G. MURTAZA, R. KHENATA, A. MANZAR, S. BIN OMRAN, Electronic structure and optical properties of chalcopyrite CuYZ2 (Y=Al, Ga, In; Z=S, Se): an ab initio study, Journal of Optoelectronics and Advanced Materials Vol. 16, Iss. 1-2, pp. 76-81 (2014)