First-Principles Study on Electronic and Magnetic Properties of Sc-, Ti- and Zn-Doped Graphene.

Graphene is an attractive candidate for the future generation of nanoelectronic and nanophotonic devices, gas sensors, biosensors, and batteries for energy storage. The fact that pristine graphene is not magnetic limits its application in areas such as magnetic storage and spintronics. However, recent theoretical and experimental results indicate that adsorption of metal adatoms and substitutional doping are promising ways to modulate the electronic properties and induce a magnetic state of graphene-based systems. Using the density functional theory we study the properties of graphene sheets substitutionally doped with Sc, Ti, and Zn atoms. In particular, the influence of metal doping on geometric structure, electronic structure, and magnetic behavior of graphene were analysed. The obtained results indicate that the optimized geometries show distortion on doping and the electronic structures are significantly modified. To examine the magnetic state of doped graphene both ferromagnetic and antiferromagnetic cases were taken into consideration. [ABSTRACT FROM AUTHOR]