Ab-initio investigation of Structural, Opto-Electronic and Thermodynamic properties of ZnAl 2 Se 4 for photovoltaic applications

Abstract

Abstract In this manuscript, structural, opto-electronic and thermodynamic properties of ZnAl2Se4 chalcogenide compounds were studied in detail, using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The exchange and correlation potentials used in Density Functional Theory (DFT) were calculated using Local Density approximation (LDA), Generalized Gradient Approximation (GGA) method, and modified Becke-Johnson (mBJ) potential using Wien2k code. The obtained results were compared with each other as well as with available experimental data. At ambient conditions ZnAl2Se4 is a direct wide bandgap (Г-Г) semiconductor with bandgap of 2.1eV and 3.3eV with GGA, and mBJ potential respectively. Density of states (TDOS & PDOS) and electron density contour plots was in similar accordance with bandgap showing semiconductive behavior and covalent bonding nature. The optical properties like real as well as imaginary part of dielectric constant, energy loss function L(ω) and conductivity σ(ω) were calculated. Optical aspects show interaction among phonon and electron in terms of long range and short-range forces. The said compound is very useful for various linear–nonlinear optical devices so this compound is very valuable for several linear–nonlinear optical devices. So this manuscript represents comprehensive approach for calculating complete set of useful properties of ZnAl2Se4 compound which can provide support for understanding of various device phenomenon such as electrochemical sensing, photo-voltaic and non-volatile electronic memories.