A Computational Study: Structural and Electronic Properties of Some Transition Metal Doped Bilayer Graphene Systems

Abstract

Graphene, which is accepted as the main material of nanomaterials, attracts great attention thanks to its applicability in almost every field and its superior properties. The zero-band graphene gap is a problem that scientists must overcome in designing new electronics. Tailoring the electronic properties of graphene systems by making a change in the band gap allow us great advantages. In this study, Intercalation of transition metal (TM) atom to graphene systems as sandwich-like graphene|TM|graphene structures were investigated by ab initio first principle Density Functional Theory (DFT) computations. GGA with BPW91 basis set were used for DFT calculations. DFT calculations were performed on W, Re, and Os transition metal atoms intercalted between bilayer graphene (BLG). After geometry optimization of graphene|TM|graphene structures, graphene layers doped with nitrogen atoms by substitutional doping for investigation of change in electronic behavior. The electronic behaviour of metal intercalated BLG structures can be modified by type of transition metal and dopant as a result of charge transfer. Substitutional doping with nitrogen atoms to graphene structures showed a change in local density due to the charge transfer as a result of its extra one electron. Placing a transition metal atom between BLG layers leads to constriction in the band gap with a boost in conductive character.