Monolayer chromium dichloride: An anti-ferromagnetic semiconductor with a high Néel temperature above room temperature

Abstract

Two-dimensional anti-ferromagnetic materials with room-temperature magnetism are highly desirable for the applications of anti-ferromagnetic spintronic devices. Here, a monolayer anti-ferromagnetic chromium dichloride (CrCl2) with a 1 T′ structure is reported based on first-principle calculations. The structural dynamic stability can be ensured by the lattice distortion of dimerization and the 1 T′ CrCl2 is an anti-ferromagnetic semiconductor with a bandgap of 2.03 eV. Importantly, The dimerization also leads to that the nearest Cr atoms exhibit high anti-ferromagnetic coupling. 1 T’ CrCl2 has a Néel temperature of 386 K according to estimations from a Monte-Carlo simulation using the Heisenberg model. This work provides a two-dimensional material with intrinsic anti-ferromagnetism above room temperature, which is one of the promising candidates for the future nanoscale spintronics.