Shift in optical properties of Mn doped CdS (A DFT+U study)

Current study is based on PBE-GGA and GGA+U computational approach for calculating optical properties of Mn doped CdS. Cd atom in host CdS lattice (rocksalt structure) are substituted with Mn at various lattice positions and shift in optical properties is observed by increasing supercell size by employing PBE-GGA and Hubbard term. Optical properties vary with changing supercell size and show significant change for GGA+U. Blue shift in absorption spectrum and plots for PDOS, TDOS are in accordance with existing reported work. Moreover strong p–d hybridization is observed due to Mn and S orbital interactions and localization of d-states are scrutinized in vicinity of Fermi level or conduction band minima. GGA+U absorption curve shows redshift and a tremendous change in optical properties is observed due to different bonding. Doping Mn into CdS host lattice illustrates enhancement in Opto-electrical properties which maximizes CdS:Mn system scope in optoelectronic devices.