Two-dimensional honeycomb-kagome Ta2S3: a promising single-spin Dirac fermion and quantum anomalous hall insulator with half-metallic edge states

Abstract

Recent experimental success in the realization of two-dimensional (2D) magnetism has invigorated the search for new 2D magnetic materials with a large magnetocrystalline anisotropy, high Curie temperature, and high carrier mobility. Using first-principles calculations, here we predict a novel class of single-spin Dirac fermion states in a 2D Ta₂S₃ monolayer, characterized by a band structure with a large gap in one spin channel and a Dirac cone in the other with carrier mobility comparable to that of graphene. Ta₂S₃ is dynamically and thermodynamically stable under ambient conditions, and possesses a large out-of-plane magnetic anisotropy energy and a high Curie temperature (T_C = 445 K) predicted from the spin-wave theory. When the spin and orbital degrees of freedom are allowed to couple, the Ta₂S₃ monolayer becomes a Chern insulator with a fully spin-polarized half-metallic edge state. An effective four-band tight-binding model is constructed to clarify the origin of a semi-Dirac cone in a spin-up channel and nontrivial band topology, which can be well maintained on a semiconducting substrate. The combination of these unique single-spin Dirac fermion and quantum anomalous Hall states renders the 2D Ta₂S₃ lattice a promising platform for applications in topologically high fidelity data storage and energy-efficient spintronic devices.