Structural and Electronic studies on ZnSe and ZnTe Semiconductors using QUANTUM ESPRESSO
Abstract
The Structural and electronic properties of the compound ZnSe and ZnTe were determined using planewave-based Density Functional Theory (DFT) and pseudopotentials (Pw-PPS) to conduct electron-ion interactions with the help of QUANTUM ESPRESSO. Structural optimizations have shown by minimization of force and stress as well. The calculated parameters have good compliance with experimental data. Electronic structure has studied by orbital density of states and calculating band feature. Local density or generalized gradient approximation has used to reproduce better result.