Quest for magnetism in graphene via Cr- and Mo-doping: A DFT approach

Highlights: • Cr-/Mo-doping in graphene results halfmetallic/metallic state. • Fermi level is tuned by Cr-/Mo-doping in graphene to open up magnetic channel. • Unpaired Cr/Mo-d electrons are responsible for inducing magnetism in doped graphene. In order to find signature of magnetism in graphene via Cr-/Mo-doping, full potential report based on density functional theory (DFT) of electronic and magnetic properties of pristine and Cr- and Mo-doped graphene has been presented. The Fermi level (E_F) is tuned via both doping such that zero band gap of graphene is overcome and magnetic channel gets induced. The Cr-/Mo-doping brings graphene from semimetallic to half metallic/metallic state. The local environment nearby to the dopant changes drastically and many carbon atoms become non equivalent and show induced magnetism. However, the main contributor in total moment of resultant nanomaterials is transition metal (Cr/Mo) atom. The origin of magnetism is analyzed on the basis of (i) p-d hybridization among C-p and Cr/Mo-d states and (ii) spin-polarized valence electron density. The resultant nanomaterials due to high spin polarization may be promising candidates for spin based technological applications.