Pressure-Dependent Structural and Optical Properties of CdSe

Abstract

Abstract
The structural and optical properties of Cadmium Selenide (CdSe) compound is investigated in zinc blende phases under 0–30 GPa pressure using Density Functional Theory (DFT) with generalized gradient approximation (GGA) functional 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 reduction in volume of unit cell according to Murnaghan equation of state. The results of dielectric constant, refractive index, absorption coefficient and reflectivity versus energy plots showed that peak values increase as well as shift towards higher energies as we increase the pressure. This increase or shift of peak values indicates enhancement of direct band gap in CdSe.
Keywords: Density functional theory, pressure-dependent optical properties, generalized gradient approximation (GGA)

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