Structural, Electronic and Optical Properties of ZnO Material Using First Principle Calculation

Structural, electronic and optical properties have been determined by using first principle calculation for ZnO material. In present study, full potential linearized augmented plane wave method has been selected with generalised gradient approximation executed in WIEN2k. Structure of ZnO material stabilises in the Wurtzite form of hexagonal closed packed crystal with lattice constant a=3.289 angstrom, c= 5.307 angstrom. Density of states and band structure diagram of ZnO material shows semiconductor nature with a energy band gap of 0.65 eV. Reflectivity, dielectric function, optical absorption and conductivity, refractive index, energy loss and extinction coefficient have also been explored as a dependence on photon energy incident on ZnO material.