Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnX 2 Se 4 (X = Ti, V, Cr) for Spintronic Applications.

In ferromagnetic semiconductors, the coupling of magnetic ordering with semiconductor character accelerates the quantum computing. The structural stability, Curie temperature (T c ), spin polarization, half magnetic ferromagnetism and transport properties of ZnX 2 Se 4 (X = Ti, V, Cr) chalcogenides for spintronic and thermoelectric applications are studied here by density functional theory (DFT). The highest value of T c is perceived for ZnCr 2 Se 4 . The band structures in both spin channels confirmed half metallic ferromagnetic behavior, which is approved by integer magnetic moments (2, 3, 4) μ B of Ti, V and Cr based spinels. The HM behavior is further measured by computing crystal field energy ΔE crystal , exchange energies Δ x ( d ), Δ x ( pd ) and exchange constants (N o α and N o β). The thermoelectric properties are addressed in terms of electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in within a temperature range 0-400 K. The positive Seebeck coefficient shows p-type character and the PF is highest for ZnTi2Se4 (1.2 × 10 11 W/mK 2 ) among studied compounds.