First–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals

Document Type : Articles

Author

• S. Javad Mousavi

Department of Physics, Rasht Branch, Islamic Azad University, Rasht, Iran

Abstract

 First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zinc
blende–, Rocksalt–structures) in the scheme of density functional theory were performed
with the help of full potential linear augmented plane wave (FP-LAPW) method. The
exchange - correlation potential is described by generalized gradient approximation as
proposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johnson (mBJ)
approximation. The electronic behavior and the optical properties of the structures are
investigated and compared to experimental data, where available. The electronic structure
of w–ZnO and z–ZnO revealed a 3.01 eV and 2.59 eV direct energy gap in (Γ→Γ)
direction by applying mBJ potential. In contrast to w– and z–ZnO the electronic structure
of r–ZnO shows an indirect 2.81 eV energy gap in (Γ→L) direction. Reflectivity,
transmittance and refractive index spectra for three nano layered of ZnO phases in Uv –
visible region have been calculated. The electron effective mass values at the bottom of
conduction band were evaluated for the three geometries.

Keywords

• ZnO polymorphs
• DFT
• Band Structure
• effective mass
• Optical Properties

20.1001.1.24237361.2017.2.4.1.1

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