A Theoretical Estimation of Optical, Vibrational and Structural Properties of II–VI Quaternary Alloy Zn0.5Cd0.5SySe1–y

Abstract

We present a theoretical estimation of optical, vibrational, and structural properties of II–VI semiconducting quaternary alloy Zn0.5Cd0.5SySe1−y for 0 < y < 1 giving total 10 compositions. The estimation of refractive index, elastic constants, bulk modulus, and vibrational frequencies are performed using the important input parameters provided by the empirical pseudopotential method. In this method, the bandgaps are computed, and the alloying effects are modeled through the modified virtual crystal approximation. We have computed the static refractive index, static and high-frequency dielectric constants, longitudinal and transverse optical phonon frequencies, elastic constants, bulk modulus, and cohesive energy for 10 compositions of the alloy. The results are compared to other experimental and theoretical values wherever available.