Structural, electronic and optical properties of ZnX and CdX compounds (X = Se, Te and S) under hydrostatic pressure

Abstract

The structural, electronic and optical properties of ZnX and CdX (X = Se, Te and S) are studied using density functional theory by the Wien2k package. The energy band gap, real and imaginary parts of the dielectric function, energy loss function, optical absorption coefficient and reflectivity spectra of these compounds are calculated. The Engel–Vosko approach improves the energy band gaps of ZnX and CdX compounds. The calculated optical parameters are in good agreement with available experimental results, particularly in the Engel–Vosko approach. Furthermore the effect of hydrostatic pressure on the energy band gap, the real and imaginary parts of the dielectric function of these compounds is studied. The first and second order pressure coefficient for the energy band gaps, the static dielectric function and the static reflectivity spectra are calculated.