Tailoring magnetic characteristics of phosphorene by the doping of Ce and Ti: A DFT study

Phosphorene, a two-dimensional elemental material, has attracted increasing attention owing to its fascinating characteristics. In this work, all calculations have been performed with the help of density functional theory (DFT) based on generalized gradient approximation method. This work also includes the contributions of Hubbard (+U) potentials for determining the total density of states. This work explores the occurrence of magnetic moments in the non-magnetic phosphorene due to the substitution of Ce and Ti dopants in various configurations. In the presence of Ti impurity atom, phosphorene exhibits unique magnetic characteristics. The substitution of Ce–Ce or Ti–Ti couple in phosphorene layer has revealed ferromagnetic and half-metallic characteristics, whereas Ce and Ce–Ti couple substitution has shown much weaker magnetic behavior. These findings provide a productive ground for future spintronics applications based on phosphorene.