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Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnX<sub>2</sub>Se<sub>4</sub> (X = Ti, V, Cr) for Spintronic Applications
oleh: Mohsen Al-Qhtani, Ghulam M. Mustafa, Nasheeta Mazhar, Sonia Bouzgarrou, Qasim Mahmood, Abeer Mera, Zaki I. Zaki, Nasser Y. Mostafa, Saad H. Alotaibi, Mohammed A. Amin
Format: | Article |
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Diterbitkan: | MDPI AG 2021-12-01 |
Deskripsi
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 <inline-formula><math display="inline"><semantics><mrow><mo>Δ</mo><mi>E</mi></mrow></semantics></math></inline-formula><sub>crystal</sub>, exchange energies <inline-formula><math display="inline"><semantics><mo>Δ</mo></semantics></math></inline-formula><sub>x</sub>(<i>d</i>), <inline-formula><math display="inline"><semantics><mo>Δ</mo></semantics></math></inline-formula><sub>x</sub> (<i>pd</i>) and exchange constants (N<sub>o</sub><inline-formula><math display="inline"><semantics><mi>α</mi></semantics></math></inline-formula> and N<sub>o</sub><inline-formula><math display="inline"><semantics><mi>β</mi></semantics></math></inline-formula>). 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.