The electronic and the magnetic properties of Mn doped wurtzite CdS: First-principles calculations

The electronic, structural and magnetic properties of Mn doped cadmium sulfide Cd1-xMnxS (x = 6.25% and x = 3.125%) are studied using spin-polarized density functional theory, in the framework of Local Density Approximation (LDA), Generalized Gradient Approximation (GGA), their extensions via on-site Hubbard U interactions and Tran Blaha modified Becke-Johnson (TB-mBJ) model potential. The Ferromagnetic interactions are studied between two Mn atoms via S atom due to strong p-d hybridization and d-d interactions. The ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling properties between these atoms are studied with and without sulfur vacancies. The magnetic moments on Cd, S and Mn-atom are studied in detail by using different charge analysis techniques. The p-d hybridization reduces the local magnetic moment on Mn from its free space charge value and produces small local magnetic moments on the nonmagnetic Cd and S host sites. Mn doped CdS provides p-type semiconductor with d-states at top of the valence band edge, these states are responsible for a very useful luminescent and magneto-optical Mn:CdS material. (C) 2015 Elsevier B.V. All rights reserved.