Ab-initio Study of Structural, Electronic and Optical Properties of CdS

Abstract

The structural, electronic and optical properties of wurtzite, zinc blende, and rocsalt phases of the CdS were studied using the DFT method implemented in the WIEN2k code. We used the generalized gradient approximation (GGA-PBEsol) and Becke-Johnson modifies method (TB-mBJ) to calculate the different properties. Structural properties were calculated using the GGA-PBEsol approximation. This method gives the better results for the structural parameters and shows that the wurtzite phase is the most stable under normal temperature and pressure conditions. The other electronic and optical properties were made by utilizing the TB-mBJ method, which is used to approximate the experimental data. These properties show that zinc blende and wurtzite phases have the same electronic and optical properties. These results are in good agreement with the theoretical and experimental values.