Substitutional site effects on optical properties of CdS:Fe rocksalt system (A theoretical study)

Current study is a computational work focused on optical properties of Fe doped CdS system. In this regard, Cd atoms are substituted with Fe atoms at second, third and fourth Cd atom site by fixing 1×2×2 supercell size for each case. Optical properties demonstrate different results due to bonding of Fe with S atoms for three substitutional cases. The study has been performed by employing density functional theory using PBE-GGA approach within Wien2K code. TDOS and PDOS represent hybridization of Fe-3d and S-3p orbitals. Doping at second site shows tremendous change in optical properties and absorption is red shifted while for third and fourth Cd site substitution with Fe atoms exhibits blue shift. Third and fourth Cd site substitution with Fe atom shows almost similar trend in low energy region but becomes significantly distinct at higher energies which enhances optical properties in visible region. Hence, Fe doped CdS system exhibits enhancement of opto-electrical properties which emphasizes its uses in recent optoelectronic devices.