Using the spin-polarized DFT calculations combined with the non-equilibrium Green functional (NEGF) method, the geometric, electronic, magnetic, and electronic spin transport properties of the bare-edge and H-edge ZZ-p-PdSeNRs with the six different spin configurations, the collinear-up, collinear-down, udd-udd, collinear-up-H, collinear-down-H, and udd-udd-H, are investigated. Specifically, the binding energies (EB">𝐸𝐵) of the studied configurations show significant negative values, demonstrating their good stability. On the geometric structures, the smaller bond lengths at the two opposite edges are identified in the same bare-edge/H-edge structures, and vice versa. On the electronic characteristics, the direct-gap semiconducting feature with different spin-splitting bandgaps are existed in the studied six configurations. On the magnetic aspect, the collinear-up, collinear-up-H, collinear-down, collinear-down-H, and udd-udd configurations exhibit the ferromagnetic behavior, while only the udd-udd-H configuration display the antiferromagnetic behavior. As for the electronic spin transport properties, the spin-resolved I–V curves of the six spin device models show the two outstanding feature, including the negative resistances (NDR) effect and spin filtering (SF) effect. Specifically, the NDR effect is elucidated by the spin-resolved transmission spectra, transmission functions, and carrier paths. Meanwhile, the mechanism of the SF effect of the specific spin device model is clarified by the transmission spectrum, local density of sates, and electronic transmission pathways, in which the SF effect is strong for several applied voltage values and manifests itself differently for the two spin channels (spin-up and spin-down). Our results provide a complete understanding of the outstanding electronic, magnetic, and electronic spin transport properties of the penta PdSe2">2 nanoribbons that will be very useful in orienting the development of spintronic devices based on this emergent p-PdSe2 system.
Tạp chí khoa học Trường Đại học Cần Thơ
Lầu 4, Nhà Điều Hành, Khu II, đường 3/2, P. Xuân Khánh, Q. Ninh Kiều, TP. Cần Thơ
Điện thoại: (0292) 3 872 157; Email: tapchidhct@ctu.edu.vn
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