Effect of Ni concentration on optical properties of rocksalt CdS system (A DFT + U study)

Abstract

Present study is a computational approach focused on optical properties of Ni-doped rocksalt CdS system under PBE-GGA and GGA + U approximations. Investigation of optical properties of CdS:Ni system by fixing supercell size and increasing dopant concentration is a focus of study. Cd atoms are substituted by Ni atoms and optical properties show significant change for higher Ni concentration. Redshift in optical absorption is observed as dopant concentration is increased. Interaction of Ni and S atoms and localization of d-states are inspected near the conduction band minima or Fermi surface. GGA + U absorption plots show slight variation with increase in energy values. Ni-doping in CdS host lattice enhances its opto-electronic properties which extend its applications in optical sensors, optical and similar devices.