Room-temperature ferromagnetism in two-dimensional transition metal borides: a first-principles investigation

Abstract

It is important to predict new two-dimensional (2D) ferromagnetic materials for next-generation information storage media. However, discovered 2D ferromagnetic materials are still rare. Here, we explored that 2D transition metal borides are potential room-temperature 2D ferromagnetic materials. By performing first principle calculations, we found that CrB monolayer is a ferromagnetic (FM) metal, while FeB monolayer is a typically antiferromagnetic (AFM) semiconductor. Interestingly, both CrB and FeB monolayers are FM metals with a moderate magnetic anisotropy energy by saturating with functional groups. Monte Carlo simulations show that Curie temperature (Tc) of CrB monolayer is about 520 K, which is even increased to 580 K and 570 K through -F and -OH chemical modification, while Tc is about 250 K, 275K and 300 K for the FeBF, FeBO and FeBOH monolayer, respectively. Thus, the 2D transition metal borides have great potential application in the information storage devices.