Tunable electronic and magnetic properties of substitutionally doped graphene

Abstract

Abstract The van der Waals materials provide a playground to study new phenomena in two-dimensional magnetism. Here, we discuss the possibility of induction of a magnetic state in graphene by modifying its band structure by substitutional doping. Based on a density-functional theory we study the structural, electronic and magnetic properties of graphene doped with V, Cr, Mn, Fe, Co, Ni, and Cu atoms. It was observed that substitutionally doping, strongly influences the structural as well as the electronic properties of the resulting layers. Our study identified four candidates (graphene doped with V, Cr, Fe, and Co atoms) whose ferromagnetic order is energetically the most favorable. In the case of V- and Cr-doped graphene, Curie temperatures obtained analytically far exceed the room temperature. Furthermore, the Mn-doped system prefers antiferromagnetic order and in the case of Ni and Cu dopants, we observed nonmagnetic behavior. Although the addition of the Hubbard parameter U slightly modified the magnetic properties the graphene sheets doped with V and Cr atoms are found to have the high Curie temperature ( ∼ 500-800 K). Our studies demonstrate, that the obtained results can be valuable in designing nanodevices for applications.