2D Multifunctional Spin‐Orbit Coupled Dirac Nodal Line Materials

Abstract 2D spin‐orbit coupled Dirac nodal line (SOC‐DNL) materials integrated with multifunctional properties are the cornerstone for constructing an abundant application pool, but remain largely limited. Here, a combination of symmetry analysis, high‐throughput screening, and first‐principles calculations are employed to identify a comprehensive set of 473 nonmagnetic and antiferromagnetic (AFM) 2D SOC‐DNL materials, spanning 5 layer groups and 12 magnetic space groups. Building on the multifunctional potential of these materials, it further integrates their topological properties with electride, multiferroic, and magnetic characteristics, revealing unique systems with expanded functionalities and promising applications. Specifically, three representative cases are highlighted to illustrate their distinctive features: i) The electride SOC‐DNL material so‐MoS₂, which exhibits floating surface states and highly anisotropic Fermi surfaces; ii) The ferroelastic SOC‐DNL material β‐PbO, which demonstrates multiferroic behavior driven by hole‐doping‐induced magnetism and polarization‐switch‐enabled topological phase transitions; iii) The AFM SOC‐DNL system Ti 2 O, which features a lower work function, significantly enhancing its catalytic performance for NH 3 synthesis. These findings not only establish a comprehensive material database for the exploration of 2D SOC‐DNL materials but also enhance their multifunctionality, paving the way for diverse applications in topological quantum science, spintronics, and energy‐related technologies.