Novel optical properties of CdS:Zn rocksalt system (a theoretical study)

In present computational study, we focus on optical properties of Zn doped CdS for 1 x 1 x 2 and 2 x 2 x 2 supercell configurations. Cd atoms are substituted with Zn atoms and results for optical properties demonstrate different trends due to interaction of Zn with S atoms. The study has been performed by PBE-GGA approach using Wien2K within framework of DFT. TDOS and PDOS represent that S-3p states are responsible for conduction. For large supercell configuration, a tremendous change in optical properties has been observed due to different bonding. Optical absorption tends to increase in visible range which supports candidacy of Zn doped CdS for enhanced optoelectronic and nanotechnology applications.