Electronic and optical properties of defect CdIn2Te4 chalcopyrite semiconductor: A first principle approach

We present detailed study of structural, electronic and optical properties of CdIn2Te4 compound. The calculations are carried out using Density Functional theory based Tight Binding Linear Muffin Tin Orbital method. The compound is found to be direct band gap semiconductor with a band gap of 1.03 eV. The band gap is within the limit of LDA underestimation. The calculated structural parameters agree well with the available experimental values. We find a decrements of 9.6% in band gap and significant effects on overall electronic and optical properties due to structural distortions. These effects on optical properties come mainly from the change in transition probability. An-isotropic nature of optical properties get enhanced due to structural distortion. The Calculated real & imaginary parts of dielectric constant and static dielectric constant agree well with the available experimental result. (C) 2016 Elsevier B.V. All rights reserved.