Research Paper: Calculation of the Electronic and Optical Properties of ZnX (X=Se, S) Nano-layer Using Density Functional Theory

Abstract

In this study, the optical and electronic properties of bulk and nano-layer of zinc selenide (ZnSe) and zinc sulfide (ZnS) are investigated. The calculations for solving the many-body Schrodinger equations are performed in the framework of density functional theory using the WIEN2K computational package. The Engel-Vosko and gradient generalized approximation (GGA) treat the exchange-correlation potential. To investigate the electronic and optical properties of zinc selenide and zinc sulfide nano layers, the electronic band structure and the real and imaginary parts of complex dielectric function for the bulk and nano-layer with different thicknesses are calculated and compared. The results of electronic band structures show that the energy band gap of zinc selenide and zinc sulfide nano-layers with various thicknesses decreases to zero and are metal. In contrast, the bulk of zinc selenide and zinc sulfide compounds are semiconductors. The results also show that for each compounds the static dielectric function for the perpendicular and parallel direction to the nano-layer surface is different from the bulk static dielectric function. Comparison between the real parts of complex dielectric function for the bulk and nano-layer shows that absorption of electromagnetic radiation for the ZnSe and ZnS nano-layer in comparison to corresponding bulk results occur in lower energies.

Keywords

• density functional theory
• electronic properties
• optical properties
• znse nano-layer
• zns nano-layer