Theoretical Study Of The Spin Polarization Effects In B And N Doped Graphene

The great conductivity and other properties of graphene, such as the quantum Hall effect at room temperature,unique band structure,high electron mobility, etc., triggering a worldwide research boom. Such excellent properties making graphene an easier absorber or doper for molecules and atoms. Researchers have making extensive exploration and research in atoms such as such as phosphorus(P), fluorine(F), nitrogen(N), oxygen(O), boron(B), sulfur(S) and others doping or absorbing in graphene in recent decades. For the electronic properties and other properties of graphene doping with these atoms playing a vital role in chemistry, electronics and conductive materials and other applications. In this paper, the periodic hybrid density functional theory is utilized to affirm the spin polarization limits in the singly B and N doped graphene systems. The effective charges on the dopants and their neighboring atoms are evaluated. The electron overlap populations on the sp2 σ-bonds are also observed. The spin polarization effects must be considered indeed in the B and N doped graphene systems if the dopant concentration is above 3.1% and 1.4%, respectively. An improved 3N rule is found. The 3×3 B doping system and the 3×3, 6×6 N doping systems are half-metallic instead of metallic. With its semi-metallic nature only can be observed in spin polarization system, which also explains its consideration of spin polarization in the study of graphene is a very important thing. This study proves the importance of the spin polarization effects, which has paved the way for the further exploration of the densely doped graphene systems in electronic equipment and semi-metallic and semiconductor materials research applications.