Transformation of CrSe Monolayers into Room-Temperature Half Metals via Chemical Edge Modification

The pristine 2D CrSe monolayer possesses obvious ferromagnetic (FM) metal properties at temperatures below 280 K. Some chemical groups, such as F, H, and O, are unavoidably adsorbed on the surfaces of the 2D materials in the chemical vapor depositiongrown process. In this work, we systematically study the electronic and magnetic properties of 2D CrSe monolayer derivations by first principles calculation. This indicates that CrSe monolayer derivations are transformed into FM half metals when Cr1 atoms are unilaterally saturated with F, H, and O chemical groups. Meanwhile, both of the surfaces are saturated with chemical groups (i.e., -H and -O), and the FM half metal character is also maintained in this case. More importantly, the Curie temperature of the CrSe monolayer derivations is enhanced to as high as similar to 530 K by Monte Carlo simulations. Thus, our results show that the CrSe derivation monolayers have great potential application in the spintronics industry.

Automated summary

The study reveals the transformation of 2D CrSe monolayer derivatives into FM half metals, as well as the maintenance of FM half metal properties even when surfaces are saturated with chemical groups. Furthermore, Monte Carlo simulations show an enhancement of Curie temperature of the CrSe monolayer derivatives to around 530 K, indicating great potential for application in the spintronics industry.