Structural and Optical Properties of ZnSe under Pressure

Abstract

Abstract
The structural and optical properties of zinc selenide compound is investigated in zinc blende phases under 0-30 GPa pressure using density functional theory (DFT) calculations with generalized gradient approximation (GGA) embodied in Wien2k code. At zero pressure, lattice constant and bulk modulus are found to be in good agreement with experimental and other theoretical works. Other than zero pressure, there is a reduction in volume of the unit cell according to Murnaghan equation of state. The results of dielectric constant, refractive index, absorption coefficient and reflectivity versus (vs.) energy plots showed that the peak value increases as well as shift towards higher energies as we increase pressure. This increase or shift of peak values indicates the enhancement of direct band gap in ZnSe.
Keywords: GGA, density functional theory, pressure dependent optical properties

Cite this Article
A. Asad, A. Afaq. Structural and Optical Properties of ZnSe under Pressure. Research & Reviews: Journal of Physics. 2016; 5(1): 6–10p.