Towards from indirect to direct band gap and optical properties of XYP 2 (X=Zn, Cd; Y=Si, Ge, Sn)

Abstract

First principle calculations are performed to predict the electronic and optical properties of XYP2 (X=Zn, Cd; Y=Si, Ge, Sn) compounds. The calculations show an excellent agreement with the available experimental results as compared to previous calculations. The band gap value decreases by changing the cations X from Zn to Cd as well as Y from Si to Ge to Sn in XYP2. The d-states of the Zn and Cd contribute majorly in the density of states. Bonding nature in these compounds is analyzed from the electron density plots. Optical response of these compounds is noted from the complex refractive index and reflectivity spectra. The wide direct band gap and the high reflectivity in the visible and ultraviolet regions for these compounds make them potential candidates for optoelectronic and photonic applications. © 2014 Elsevier B.V. All rights reserved.