One-dimensional metal thiophosphate nanowires by cluster assembly

Abstract

One-dimensional (1D) atomic wires with precise structures are not only excellent platforms for exploring novel 1D physics, but also promising building blocks to assemble functional materials and devices. However, stable atomic wires remain limited and are hard to search using global optimization algorithms. Inspired by the emerging layered ternary chalcogenides, here we offer a design strategy for rational assembly of metal thiophosphate (MPS₄) nanowires based on the concept of a superatom. ortho-Thiophosphate [PS₄] clusters are linked by proper main-group and transition metal atoms to form closed electronic shells, endowing the assembled nanowires with high dynamic and thermal stabilities. Diverse and exotic electronic band structures are hosted by these ternary MPS₄ nanowires, such as the coexistence of a spin–orbit Dirac point protected by nonsymmorphic symmetry and a flat band near the Fermi level, with nanowires being bipolar magnetic semiconductors for electrical control of spin orientation. These 1D Lego blocks can be further built into higher-order architectures via vdW interaction or covalent bonding. This assembly approach generally produces stable atomic wires with designated compositions and structure symmetries to induce peculiar quantum states for future applications.