Abstract
Self-consistent ab initio calculations are performed on the structural, electronic and optical properties of wurtzite ZnO. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is applied to solve the Kohn-Sham equations. Results are obtained by using the PBE-GGA and mBJLDA exchange correlation potentials. The energy and charge convergence have been examined to study the ground state properties. The band structure and Density of States (DOS) diagrams are plotted from the calculated equilibrium lattice parameters. The general profiles of the optical spectra and the optical properties, including the real and imaginary part of dielectric function, reflectivity, refractive index, absorption co-efficient, electron energy loss function and optical conductivity of wurtzite ZnO under ambient conditions are discussed. The optical anisotropy is studied through the calculated optical constants, namely dielectric function and refractive index along three different crystallographic axes.
Highlights
Zinc oxide (ZnO) is the most promising candidate of II-VI semiconductor family due to its vital applications in various fields
The present values are in good agreement with the experimental one [20] [34] and are compared with other reported theoretical values [35]-[37]
There is no significant difference between the two spectra in spin polarized density of states of ZnO, (i.e.) the peaks in the Density of States (DOS) of spin up and spin down calculations are equal
Summary
Zinc oxide (ZnO) is the most promising candidate of II-VI semiconductor family due to its vital applications in various fields. It has attracted much interest of the research community for its electronic properties such as a wide band gap, ~3.34 eV and a large exciton binding energy, 60 meV [1]. It is ample in nature, environmentally friendly and even biocompatible. The technological importance of ZnO makes the researchers to do continuous work on it and to achieve more potential utilization in optical devices
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