Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase

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 coefficient , 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.

Study the Influence of High Pressure on the Optical and Electronic Properties of Composite ZnO Using (DFT-GGA)

“…Determine the energy gap and lattice constant of each equilibrium geometry under pressure. (Table 1) summarizes the results of structural parameters, volume and band gap energy, In the same table, his work results were compared with the previous results (Decremps et al, 2003;Bornstein et al, 1979;Zhao et al, 2014;John and Padmavathi, 2016), we noticed that a good agreement were noticed with their results except for the energy gap. The theoretical and experimental results are different, it is well known that GGA do not accurate depict the valence band position because of the loose treatment of correlation.…”

Study on effect of Cu integration and Oxygen vacancy/defect creation in electronic properties of TiO2 photocatalyst using first principles calculations

“…GGA includes gradient corrections to the electron density and does a better job for most things, especially less dense systems like molecules bonding to oxide surfaces ionic and covalent crystals etc. GGA reduce the LDA error in the atomization energy significantly [24][25][26][27][28]. Fundamentally, it is a cost-effective method for conducting the DFT calculations.…”

Optical spectroscopy of thin zinc oxide films doped with copper

“…Transparent metallic oxides include, in particular, such compounds as indium tin oxides, zinc oxide, cadmium oxide, etc. Zinc oxide semiconductor as piezoelectric and optical fiber material has practical application potential as functional gas sensor components, surface acoustic devices, transparent electrodes and solar cells [1][2][3][4]. High optical band gap values (∼ 3.3 eV at room temperature) and exciton binding energies (∼ 60 meV) allow to address ZnO as a material for creation of next generation ultravioletband optoelectronic equipment and phosphors for color display units.…”