Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer

A great obstacle for practical applications of the quantum anomalous Hall (QAH) effect is the lack of suitable QAH materials (Chern insulators) with a large non-trivial band gap, room-temperature magnetic order and high carrier mobility. Based on first-principles calculations it is shown here that a nickel chloride (NiCl3) monolayer has all these characteristics. Thus, the NiCl3 monolayer represents a new class of Dirac materials with Dirac spin-gapless semiconducting properties and high-temperature ferromagnetism (∼400 K). Taking into account the spin-orbit coupling, the NiCl3 monolayer becomes an intrinsic Chern insulator with a large non-trivial band gap of ∼24 meV, corresponding to an operating temperature as high as ∼280 K at which the quantum anomalous Hall effect could be observed. The calculated large non-trivial gap, high Curie temperature and single-spin Dirac states reported herein for the NiCl3 monolayer led us to propose that this material gives a great promise for potential realization of a near-room temperature QAH effect and potential applications in spintronics. Last but not least the calculated Fermi velocities of Dirac fermions of about 4 × 105 m s-1 indicate very high mobility in NiCl3 monolayers.