First-Principles Study on the Half-Metallic Ferromagnetism and Optical Properties of Fe-Doped CdSe and Co-Doped CdSe

The structural, electronic, magnetic, and optical properties of Fe-doped and Co-doped zinc-blende (ZB) CdSe compounds were calculated and discussed in detail. The Fe-doped CdSe and Co-doped CdSe are found half-metallic ferromagnet with 100 % carrier spin polarization at the Fermi level. The net magnetic moment of 4 mu (B) and 3 mu (B) are found per supercell, respectively. The estimated Curie temperature of Fe-doped CdSe and Co-doped CdSe are predicted to be 344 and 210 K, one of which is higher than room temperature. The dielectric functions and the absorption coefficients are studied from the ground electronic states. The impurity states of Fe- and Co-dopants induced strong absorption in the UV-light range and visible region. Overall, Fe-doped CdSe and Co-doped CdSe in the ZB phase show half-metallic ferromagnetic nature and are expected to be potential materials for spintronic devices and optical devices.