The recent discovery of hidden spin polarization emerging in layered materials of specific nonmagnetic crystal is a fascinating phenomenon, though hardly explored yet. Here, we have studied hidden spin textures in layered nonmagnetic 1T-phase transition-metal dichalcogenides MX₂ (M = Zr, Hf; X = S, Se, Te) by using first-principles calculations. Spin-layer locking effect, namely, energy-degenerate opposite spins spatially separated in the top and bottom layer respectively, has been identified. In particular, the hidden spin polarization of β-band can be easily probed, which is strongly affected by the strength of spin–orbit coupling. The hidden spin polarization of ξ-band locating at high symmetry M point (conduction band minimum) has a strong anisotropy. In the bilayer, the hidden spin polarization is preserved at the upmost Se layer, while being suppressed if the ZrSe₂ layer is taken as the symmetry partner. Our results on hidden spin polarization in 1T-phase dichalcogenides, verifiable by spin-resolved and angle-resolved photoemission spectroscopy (ARPES), enrich our understanding of spin physics and provide important clues to search for specific spin polarization in two dimensional materials for spintronic and quantum information applications.

最近发现在特定非磁性晶体的层状材料中出现隐藏的自旋极化是一个引人入胜的现象，尽管尚未进行过探索。在这里，我们研究了层状非磁性 1 T-相变金属二硫化物MX ₂ ( M  = Zr, Hf; X = S, Se, Te) 通过使用第一性原理计算。自旋层锁定效应，即分别在顶层和底层空间分离的能量简并相反自旋，已经被确定。特别是，β 带隐藏的自旋极化很容易被探测到，这受自旋轨道耦合强度的影响很大。位于高对称性 M 点（导带最小值）的 ξ 带的隐藏自旋极化具有很强的各向异性。在双层中，隐藏的自旋极化保留在最上面的 Se 层，而如果 ZrSe ₂层被视为对称伙伴则被抑制。我们关于 1 T中隐藏自旋极化的结果相二硫化物，可通过自旋分辨和角分辨光电子能谱 (ARPES) 验证，丰富了我们对自旋物理学的理解，并为在自旋电子和量子信息应用的二维材料中寻找特定自旋极化提供了重要线索。