Chemical doping-induced gap opening and spin polarization in graphene

Abstract

The structural and electronic properties of $\mathrm{Cr}{\mathrm{O}}_{3}$ interacting with graphene layer are calculated using ab initio methods based on the density functional theory. The $\mathrm{Cr}{\mathrm{O}}_{3}$ acts as an electron acceptor modifying the original electronic and magnetic properties of the graphene surface through an adsorption process. The changes induced in the electronic properties are strongly dependent on the $\mathrm{Cr}{\mathrm{O}}_{3}$ adsorption site, and for some sites, it is possible to open a gap in the electronic band structure. Spin polarization effects are also predicted for some adsorption configurations for which the binding energy is lower and charge transfer is higher.