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A pressing need in low energy spintronics is two-dimensional (2D) ferromagnets with Curie temperature above the liquid-nitrogen temperature (77 K), and sizeable magnetic anisotropy. We studied Mn 3 Br 8  monolayer which is obtained via inducing Mn vacancy at 1/4 population in MnBr 2  monolayer. Such defective configuration is designed to change the coordination structure of the Mn-d 5  and achieve ferromagnetism with sizeable magnetic anisotropy energy (MAE). Our calculations show that Mn 3 Br 8  monolayer is a ferromagnetic (FM) half-metal with Curie temperature of 130 K, large MAE of − 2.33 meV per formula unit, and atomic magnetic moment of 13/3μ B  for the Mn atom .  Additionally, Mn 3 Br 8  monolayer maintains to be FM under small biaxial strain, whose Curie temperature under 5% compressive strain is 160 K. Additionally, both biaxial strain and carrier doping make the MAE increases, which mainly contributed by the magneto-crystalline anisotropy energy (MCE). Our designed defective structure of MnBr 2  monolayer provides a simple but effective way to achieve ferromagnetism with large MAE in 2D materials.   Supplementary information  The online version contains supplementary material available at 10.1186/s11671-021-03523-0.

Conversation from antiferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE