Spintronics in cluster-assembled one-dimensional materials with a screw dislocation

Le résumé fourni par la source

Integrating pronounced spin-orbit coupling (SOC) with broken inversion symmetry opens unprecedented routes to spintronic functionalities. As an alternative to atomic crystal, cluster assembly allows functional materials with tailored properties to be created through precise structural design. Here, motivated by the successful synthesis of Re6Se8 clusters, we computationally design a series of one-dimensional (1D) nanowires—Re12S12Cl10, Re12Se12Cl10, Re12S12Br10, Re12Se12Br10, Mn12Se12Cl10, Mn12S12Cl10, Mn12S12Br10 and Mn12Se12Br10—self-assembled from M6X6A6 clusters (M = Mn, Re; X = S, Se; A = Cl, Br) via covalent linkages. These nanowires feature a helical screw dislocation that intrinsically breaks inversion symmetry, serving as the structural origin for SOC-induced spin textures. Our density functional theory calculations demonstrate that the Re-based systems exhibit pronounced Rashba SOC splitting, while the Mn-based systems host substantial Dzyaloshinskii–Moriya interactions, alongside robust energetic, thermal, and dynamic stability. This work demonstrates the structural feasibility of cluster-assembled 1D nanomaterials and highlights their enhanced property tunability compared to conventional atomic crystals. M12X12A10 nanowires, self-assembled from M6X6A6 clusters (M = Mn, Re; X = S, Se; A = Cl, Br), feature an intrinsic screw dislocation that breaks inversion symmetry. First-principles calculations reveal pronounced Rashba splitting in Re-based and strong Dzyaloshinskii–Moriya interactions in Mn-based systems, enabling spintronic applications.

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