Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnXSe (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), spin polarization, half magnetic ferromagnetism and transport properties of ZnXSe (X = Ti, V, Cr) chalcogenides for spintronic and thermoelectric applications are studied here by density functional theory (DFT). The highest value of T is perceived for ZnCrSe. The band structures in both spin channels confirmed half metallic ferromagnetic behavior, which is approved by integer magnetic moments (2, 3, 4) μ of Ti, V and Cr based spinels. The HM behavior is further measured by computing crystal field energy ΔE, exchange energies Δ(), Δ () and exchange constants (Nα and Nβ). 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 W/mK) among studied compounds.