Theoretical study of optical characteristics of multilayer coatings ZnO/CdS/CdTe using first-principles calculations

A new method for predicting optical characteristics of multilayer coatings based on calculated material properties is presented. This method combines the use of the full potential linear-augmented plane wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) and the optical matrix approach for modeling the multilayer assembly. The simulation process is applied to thin films of the II–VI semiconductors compounds. The optical constants of each thin film are determined by using the first principle calculations. Each layer is represented by the square Abeles matrix, including all necessary data in the calculation of the optical characteristics (as transmittance, reflectance and absorbance). The simulation of multilayer optical response includes the effect of thickness, light polarization and incident angle. The obtained results are helpful in the design of the multilayer systems with required properties.