Ab-initio investigation of structural, opto-electronic, and thermodynamic properties of ZnAl2Se4 for photovoltaic applications

Abstract

In this manuscript, the structural, opto-electronic, and thermodynamic properties of ZnAl2Se4 chalcogenide compounds were studied in detail using the full potential linearized augmented plane wave method. The exchange and correlation potentials used in density functional theory were calculated using local density approximation, the generalized gradient approximation (GGA) method, and the 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 a bandgap of 2.1 and 3.3 eV with GGA and mBJ potentials, respectively. Density of states (DOS; total DOS and Partial Density Of States (PDOS)) and electron density contour plots were in similar accordance with bandgap, showing semiconductive behavior and covalent bonding nature. The optical properties like the real and imaginary parts of the dielectric constant, the energy loss function L( ω), and the conductivity σ( ω) were calculated. Optical aspects show interaction among phonon and electron in terms of long-range and short-range forces. The studied 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 a comprehensive approach for calculating the complete set of useful properties of the ZnAl2Se4 compound, which can provide support for understanding various device phenomena such as electrochemical sensing, photovoltaics, and nonvolatile electronic memories.