Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

Abstract

First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of magnetism has been identified via interaction of 3d-states of embedded trnasition metal atom with p-states of inequivalent C atoms present in the vicinity of embedding site. Band structure analysis has been performed to address the semiconducting behavior of graphene in minority spin channel on embedding V/Nb atom. The isosurface plots also confirm the magnetic nature of present nanosystems. Our results reveal that these nanosystems have potential for futuristic applications such as spintronics, energy resources and high frequency transistors.