Electronic property of bilayer graphene on pristine and rhenium-doped MoS2

Abstract

Abstract First-principles calculation has been performed to investigate the electronic structure of bilayer graphene (BLG) on MoS2 layer with and without rhenium(Re) atom substitution. The results show that the band gap of MoS2/BLG is 30 meV and is enlarged to 98 meV with the substitution of molybdenum (Mo) atom by Re atom in MoS2. By analyzing the change density difference of the two systems, the existence of MoS2 causes the inequivalent charge distribution between the two graphene layers, which induces the band gap. Dopant Re atom enlarges the inequivalent electron distribution, resulting larger band gap.