Structural, Electronic and Optical Properties of ZnMnIn2Te4 Chalcopyrite: A DFT + U Study

Our density functional theory (DFT) based first principle calculation shows that structural, electronic and optical properties of ZnMnIn2Te4 chalcopyrite type semiconductor are improved by DFT + U functional compared to LDA. These calculations are carried out using plane wave basis and atomic pseudopotentials as implemented in Quantum ESPRESSO. The lattice parameters (‘a’, ‘c’) and tetragonal distortion (η = c/2a) are calculated by energy minimization procedure. The full structural relaxation is carried out within DFT + U. Density of states (DOS) shows that it is n-type semiconductor. The calculated bond lengths show that the system undergoes anion displacement. Optical properties are studied using TB-LMTO method with the input of structural parameters as found from plane wave method using DFT + U.