Role of embedded 3d transition metal atoms on the electronic and magnetic properties of defective bilayer graphene

Abstract

The effect of transition metal atoms on the electronic and magnetic properties of defective bilayer graphene (TM@dBLGs, TM = Ti-Fe) have been systematically studied by first principles calculations. Mixed covalent and ionic bonding is demonstrated between transition metal atoms and on-site graphene layers. Except Ti and Fe, all the TM@dBLG systems anchored by V, Cr and Fe atoms are found to be robust ferromagnetic. Different from the metallic pristine BLG, a number of TM@dBLGs are transformed to be semiconductors, of which, the band gaps of GTiG_SV_H, GVG_SV_H and G(N)FeG_SV are about 361 meV, 219 meV and 147 meV, respectively. In comparison, the B/N doped TM@dBLGs exhibit distinct electronic and magnetic properties due to the charge redistribution. Our findings propose an effective route to manipulate the electronic and magnetic properties of graphene, which allows its potential application in modern spintronic and electronic devices.