First Principle Calculations of Structural, Electronic and Magnetic Properties of Mn Doped ZnS

In the present research work, a TBmBJ Exchange-Correlation Functional has been utilized to compute the spin polarized density functional theory. Various properties like structural, electronic as well as magnetic have been computed of Zn1 – x MnxS (x= 50%, 25%, 12.5% and 6.25%). The present computed values of bandgap using TBmBJ matched well with the experimental results. Due to strong p-d hybridization, ferromagnetic exchange interactions between Mn -3d atom states are studied via S atom and magnetic moments are measured of these atoms. The exchange splitting parameters N0α and N0β are analysed to verify the existence of ferromagnetism. Mn doped ZnS compositions display an n-semiconductor behavior. The presence of d-states at the upper edge of the valence band suggests that the studied materials are very good candidates to fabricate the magneto -optical devices.