article · Materials
This computational investigation evaluates the structural stability, electronic behaviour, and thermoelectric properties of zinc chalcogenide compounds containing titanium, vanadium, or chromium. Using density functional theory, the study demonstrates that all three materials exhibit half-metallic ferromagnetic characteristics, evidenced by integer magnetic moments and band structure analyses across spin channels. Among the assessed materials, the chromium-based compound displays the highest Curie temperature. Additionally, transport properties evaluated between 0 and 400 Kelvin reveal positive Seebeck coefficients across the materials, indicating p-type electrical behaviour. The titanium-based compound achieves the highest thermoelectric power factor among the set, demonstrating performance potential alongside the magnetic traits required for integrated functionality.
Combining magnetic and semiconducting properties in a single material is crucial for developing next-generation spintronics and quantum computing technologies. Identifying compounds that unite half-metallic ferromagnetism with favourable thermoelectric behaviour helps guide the design of multifunctional materials that can process information efficiently while managing thermal energy.
This research provides theoretical insights applicable to the design of spintronic devices, quantum computing components, and thermoelectric energy systems. Developers and materials engineers in advanced semiconductor hardware could use these findings to select candidate materials. Because the work is based purely on density functional theory calculations without experimental synthesis or device testing, it represents early-stage foundational research that requires physical validation before practical use.
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In ferromagnetic semiconductors, the coupling of magnetic ordering with semiconductor character accelerates the quantum computing. The structural stability, Curie temperature (T<sub>c</sub>), spin polarization, half magnetic ferromagnetism and transport properties of ZnX<sub>2</sub>Se<sub>4</sub> (X = Ti, V, Cr) chalcogenides for spintronic and thermoelectric applications are studied here by density functional theory (DFT). The highest value of T<sub>c</sub> is perceived for ZnCr<sub>2</sub>Se<sub>4</sub>. The band structures in both spin channels confirmed half metallic ferromagnetic behavior, which is approved by integer magnetic moments (2, 3, 4) μ<sub>B</sub> of Ti, V and Cr based spinels. The HM behavior is further measured by computing crystal field energy ΔE<sub>crystal</sub>, exchange energies Δ<sub>x</sub>(<i>d</i>), Δ<sub>x</sub> (<i>pd</i>) and exchange constants (N<sub>o</sub>α and N<sub>o</sub>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<sup>11</sup> W/mK<sup>2</sup>) among studied compounds.
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DOI: 10.3390/ma15010055
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